3-(1,1-difluoroethyl)-1-(3,3-dimethylbutyl)pyrazole;1-(3,3-dimethylbutyl)-3,5-dimethylpyrazole;1-(3,3-dimethylbutyl)-3-methylpyrazole;1-(3,3-dimethylbutyl)-4-methylpyrazole;1-(3,3-dimethylbutyl)-5-methylpyrazole;3-[1-(3,3-dimethylbutyl)pyrazol-4-yl]pyridine;1-(3,3-dimethylbutyl)pyrrole;1-(3,3-dimethylbutyl)-1,2,4-triazole;1-(4,4-dimethylpentan-2-yl)pyrazole;2-(2,2-dimethylpropyl)benzotriazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-3,5-dimethylpyrazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-ethylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-methylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]piperidine;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrolidine;1-(2,2-dimethylpropyl)-5-phenyltetrazole;ethyl 3-tert-butyl-4-oxopiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxymethyl]pyrazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine

C239H407F2N41O6 — CID 159234644

IUPAC3-(1,1-difluoroethyl)-1-(3,3-dimethylbutyl)pyrazole;1-(3,3-dimethylbutyl)-3,5-dimethylpyrazole;1-(3,3-dimethylbutyl)-3-methylpyrazole;1-(3,3-dimethylbutyl)-4-methylpyrazole;1-(3,3-dimethylbutyl)-5-methylpyrazole;3-[1-(3,3-dimethylbutyl)pyrazol-4-yl]pyridine;1-(3,3-dimethylbutyl)pyrrole;1-(3,3-dimethylbutyl)-1,2,4-triazole;1-(4,4-dimethylpentan-2-yl)pyrazole;2-(2,2-dimethylpropyl)benzotriazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-3,5-dimethylpyrazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-ethylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-methylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]piperidine;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrolidine;1-(2,2-dimethylpropyl)-5-phenyltetrazole;ethyl 3-tert-butyl-4-oxopiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxymethyl]pyrazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine
SMILESC.C.CC(C)(C)CC1(CN2CCCC2)CC1.CC(C)(C)CC1(CN2CCCCC2)CC1.CC(C)(C)CC1(Cn2cccc2)CC1.CC(C)(C)CCn1cc(-c2cccnc2)cn1.CC(C)(C)CCn1ccc(C(C)(F)F)n1.CC(C)(C)CCn1cccc1.CC(C)(C)CCn1cncn1.CC(C)(C)Cn1nc2ccccc2n1.CC(C)(C)Cn1nnnc1-c1ccccc1.CC(C)(C)OCc1cccnc1.CC(C)(C)OCc1ncccn1.CC(C)(C)OCn1cccn1.CC(CC(C)(C)C)n1cccn1.CCOC(=O)N1CCC(=O)C(C(C)(C)C)C1.CCc1nccn1CC1(CC(C)(C)C)CC1.Cc1cc(C)n(CC2(CC(C)(C)C)CC2)n1.Cc1cc(C)n(CCC(C)(C)C)n1.Cc1ccn(CCC(C)(C)C)n1.Cc1ccnn1CCC(C)(C)C.Cc1cnn(CCC(C)(C)C)c1.Cc1nccn1CC1(CC(C)(C)C)CC1
InChIInChI=1S/C14H19N3.2C14H24N2.C14H27N.C13H22N2.C13H25N.C13H21N.C12H16N4.C12H21NO3.C11H18F2N2.C11H15N3.C11H20N2.4C10H18N2.C10H15NO.C10H17N.C9H14N2O.C8H15N3.C8H14N2O.2CH4/c1-14(2,3)6-8-17-11-13(10-16-17)12-5-4-7-15-9-12;1-11-8-12(2)16(15-11)10-14(6-7-14)9-13(3,4)5;1-5-12-15-8-9-16(12)11-14(6-7-14)10-13(2,3)4;1-13(2,3)11-14(7-8-14)12-15-9-5-4-6-10-15;1-11-14-7-8-15(11)10-13(5-6-13)9-12(2,3)4;2*1-12(2,3)10-13(6-7-13)11-14-8-4-5-9-14;1-12(2,3)9-16-11(13-14-15-16)10-7-5-4-6-8-10;1-5-16-11(15)13-7-6-10(14)9(8-13)12(2,3)4;1-10(2,3)6-8-15-7-5-9(14-15)11(4,12)13;1-11(2,3)8-14-12-9-6-4-5-7-10(9)13-14;1-9-8-10(2)13(12-9)7-6-11(3,4)5;1-9-5-7-12(11-9)8-6-10(2,3)4;1-9-5-7-11-12(9)8-6-10(2,3)4;1-9-7-11-12(8-9)6-5-10(2,3)4;1-9(8-10(2,3)4)12-7-5-6-11-12;1-10(2,3)12-8-9-5-4-6-11-7-9;1-10(2,3)6-9-11-7-4-5-8-11;1-9(2,3)12-7-8-10-5-4-6-11-8;1-8(2,3)4-5-11-7-9-6-10-11;1-8(2,3)11-7-10-6-4-5-9-10;;/h4-5,7,9-11H,6,8H2,1-3H3;8H,6-7,9-10H2,1-5H3;8-9H,5-7,10-11H2,1-4H3;4-12H2,1-3H3;7-8H,5-6,9-10H2,1-4H3;4-11H2,1-3H3;4-5,8-9H,6-7,10-11H2,1-3H3;4-8H,9H2,1-3H3;9H,5-8H2,1-4H3;5,7H,6,8H2,1-4H3;4-7H,8H2,1-3H3;8H,6-7H2,1-5H3;2*5,7H,6,8H2,1-4H3;7-8H,5-6H2,1-4H3;5-7,9H,8H2,1-4H3;4-7H,8H2,1-3H3;4-5,7-8H,6,9H2,1-3H3;4-6H,7H2,1-3H3;6-7H,4-5H2,1-3H3;4-6H,7H2,1-3H3;2*1H4
InChIKeyKTHZMKBBIPUCBL-UHFFFAOYSA-N
MW3989.16 g/mol
LogP60.69
Rot. Bonds49

About 3-(1,1-difluoroethyl)-1-(3,3-dimethylbutyl)pyrazole;1-(3,3-dimethylbutyl)-3,5-dimethylpyrazole;1-(3,3-dimethylbutyl)-3-methylpyrazole;1-(3,3-dimethylbutyl)-4-methylpyrazole;1-(3,3-dimethylbutyl)-5-methylpyrazole;3-[1-(3,3-dimethylbutyl)pyrazol-4-yl]pyridine;1-(3,3-dimethylbutyl)pyrrole;1-(3,3-dimethylbutyl)-1,2,4-triazole;1-(4,4-dimethylpentan-2-yl)pyrazole;2-(2,2-dimethylpropyl)benzotriazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-3,5-dimethylpyrazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-ethylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-methylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]piperidine;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrolidine;1-(2,2-dimethylpropyl)-5-phenyltetrazole;ethyl 3-tert-butyl-4-oxopiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxymethyl]pyrazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine

3-(1,1-difluoroethyl)-1-(3,3-dimethylbutyl)pyrazole;1-(3,3-dimethylbutyl)-3,5-dimethylpyrazole;1-(3,3-dimethylbutyl)-3-methylpyrazole;1-(3,3-dimethylbutyl)-4-methylpyrazole;1-(3,3-dimethylbutyl)-5-methylpyrazole;3-[1-(3,3-dimethylbutyl)pyrazol-4-yl]pyridine;1-(3,3-dimethylbutyl)pyrrole;1-(3,3-dimethylbutyl)-1,2,4-triazole;1-(4,4-dimethylpentan-2-yl)pyrazole;2-(2,2-dimethylpropyl)benzotriazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-3,5-dimethylpyrazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-ethylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-methylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]piperidine;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrolidine;1-(2,2-dimethylpropyl)-5-phenyltetrazole;ethyl 3-tert-butyl-4-oxopiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxymethyl]pyrazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine (PubChem CID 159234644) has the molecular formula C239H407F2N41O6 and a molecular weight of 3989.16 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-1-(3,3-dimethylbutyl)pyrazole;1-(3,3-dimethylbutyl)-3,5-dimethylpyrazole;1-(3,3-dimethylbutyl)-3-methylpyrazole;1-(3,3-dimethylbutyl)-4-methylpyrazole;1-(3,3-dimethylbutyl)-5-methylpyrazole;3-[1-(3,3-dimethylbutyl)pyrazol-4-yl]pyridine;1-(3,3-dimethylbutyl)pyrrole;1-(3,3-dimethylbutyl)-1,2,4-triazole;1-(4,4-dimethylpentan-2-yl)pyrazole;2-(2,2-dimethylpropyl)benzotriazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-3,5-dimethylpyrazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-ethylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-methylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]piperidine;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrolidine;1-(2,2-dimethylpropyl)-5-phenyltetrazole;ethyl 3-tert-butyl-4-oxopiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxymethyl]pyrazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-1-(3,3-dimethylbutyl)pyrazole;1-(3,3-dimethylbutyl)-3,5-dimethylpyrazole;1-(3,3-dimethylbutyl)-3-methylpyrazole;1-(3,3-dimethylbutyl)-4-methylpyrazole;1-(3,3-dimethylbutyl)-5-methylpyrazole;3-[1-(3,3-dimethylbutyl)pyrazol-4-yl]pyridine;1-(3,3-dimethylbutyl)pyrrole;1-(3,3-dimethylbutyl)-1,2,4-triazole;1-(4,4-dimethylpentan-2-yl)pyrazole;2-(2,2-dimethylpropyl)benzotriazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-3,5-dimethylpyrazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-ethylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-methylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]piperidine;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrolidine;1-(2,2-dimethylpropyl)-5-phenyltetrazole;ethyl 3-tert-butyl-4-oxopiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxymethyl]pyrazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine
PubChem CID159234644
Molecular FormulaC239H407F2N41O6
Molecular Weight3989.16 g/mol
Exact Mass3986.28
IUPAC Name3-(1,1-difluoroethyl)-1-(3,3-dimethylbutyl)pyrazole;1-(3,3-dimethylbutyl)-3,5-dimethylpyrazole;1-(3,3-dimethylbutyl)-3-methylpyrazole;1-(3,3-dimethylbutyl)-4-methylpyrazole;1-(3,3-dimethylbutyl)-5-methylpyrazole;3-[1-(3,3-dimethylbutyl)pyrazol-4-yl]pyridine;1-(3,3-dimethylbutyl)pyrrole;1-(3,3-dimethylbutyl)-1,2,4-triazole;1-(4,4-dimethylpentan-2-yl)pyrazole;2-(2,2-dimethylpropyl)benzotriazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-3,5-dimethylpyrazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-ethylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-methylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]piperidine;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrolidine;1-(2,2-dimethylpropyl)-5-phenyltetrazole;ethyl 3-tert-butyl-4-oxopiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxymethyl]pyrazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine
SMILESC.C.CC(C)(C)CC1(CN2CCCC2)CC1.CC(C)(C)CC1(CN2CCCCC2)CC1.CC(C)(C)CC1(Cn2cccc2)CC1.CC(C)(C)CCn1cc(-c2cccnc2)cn1.CC(C)(C)CCn1ccc(C(C)(F)F)n1.CC(C)(C)CCn1cccc1.CC(C)(C)CCn1cncn1.CC(C)(C)Cn1nc2ccccc2n1.CC(C)(C)Cn1nnnc1-c1ccccc1.CC(C)(C)OCc1cccnc1.CC(C)(C)OCc1ncccn1.CC(C)(C)OCn1cccn1.CC(CC(C)(C)C)n1cccn1.CCOC(=O)N1CCC(=O)C(C(C)(C)C)C1.CCc1nccn1CC1(CC(C)(C)C)CC1.Cc1cc(C)n(CC2(CC(C)(C)C)CC2)n1.Cc1cc(C)n(CCC(C)(C)C)n1.Cc1ccn(CCC(C)(C)C)n1.Cc1ccnn1CCC(C)(C)C.Cc1cnn(CCC(C)(C)C)c1.Cc1nccn1CC1(CC(C)(C)C)CC1
InChIInChI=1S/C14H19N3.2C14H24N2.C14H27N.C13H22N2.C13H25N.C13H21N.C12H16N4.C12H21NO3.C11H18F2N2.C11H15N3.C11H20N2.4C10H18N2.C10H15NO.C10H17N.C9H14N2O.C8H15N3.C8H14N2O.2CH4/c1-14(2,3)6-8-17-11-13(10-16-17)12-5-4-7-15-9-12;1-11-8-12(2)16(15-11)10-14(6-7-14)9-13(3,4)5;1-5-12-15-8-9-16(12)11-14(6-7-14)10-13(2,3)4;1-13(2,3)11-14(7-8-14)12-15-9-5-4-6-10-15;1-11-14-7-8-15(11)10-13(5-6-13)9-12(2,3)4;2*1-12(2,3)10-13(6-7-13)11-14-8-4-5-9-14;1-12(2,3)9-16-11(13-14-15-16)10-7-5-4-6-8-10;1-5-16-11(15)13-7-6-10(14)9(8-13)12(2,3)4;1-10(2,3)6-8-15-7-5-9(14-15)11(4,12)13;1-11(2,3)8-14-12-9-6-4-5-7-10(9)13-14;1-9-8-10(2)13(12-9)7-6-11(3,4)5;1-9-5-7-12(11-9)8-6-10(2,3)4;1-9-5-7-11-12(9)8-6-10(2,3)4;1-9-7-11-12(8-9)6-5-10(2,3)4;1-9(8-10(2,3)4)12-7-5-6-11-12;1-10(2,3)12-8-9-5-4-6-11-7-9;1-10(2,3)6-9-11-7-4-5-8-11;1-9(2,3)12-7-8-10-5-4-6-11-8;1-8(2,3)4-5-11-7-9-6-10-11;1-8(2,3)11-7-10-6-4-5-9-10;;/h4-5,7,9-11H,6,8H2,1-3H3;8H,6-7,9-10H2,1-5H3;8-9H,5-7,10-11H2,1-4H3;4-12H2,1-3H3;7-8H,5-6,9-10H2,1-4H3;4-11H2,1-3H3;4-5,8-9H,6-7,10-11H2,1-3H3;4-8H,9H2,1-3H3;9H,5-8H2,1-4H3;5,7H,6,8H2,1-4H3;4-7H,8H2,1-3H3;8H,6-7H2,1-5H3;2*5,7H,6,8H2,1-4H3;7-8H,5-6H2,1-4H3;5-7,9H,8H2,1-4H3;4-7H,8H2,1-3H3;4-5,7-8H,6,9H2,1-3H3;4-6H,7H2,1-3H3;6-7H,4-5H2,1-3H3;4-6H,7H2,1-3H3;2*1H4
InChIKeyKTHZMKBBIPUCBL-UHFFFAOYSA-N
XLogP60.69
TPSA443.24 Ų
H-Bond Donors
H-Bond Acceptors46
Rotatable Bonds49
Heavy Atoms288
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003989.16
LogP ≤ 560.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1046

Analyze 3-(1,1-difluoroethyl)-1-(3,3-dimethylbutyl)pyrazole;1-(3,3-dimethylbutyl)-3,5-dimethylpyrazole;1-(3,3-dimethylbutyl)-3-methylpyrazole;1-(3,3-dimethylbutyl)-4-methylpyrazole;1-(3,3-dimethylbutyl)-5-methylpyrazole;3-[1-(3,3-dimethylbutyl)pyrazol-4-yl]pyridine;1-(3,3-dimethylbutyl)pyrrole;1-(3,3-dimethylbutyl)-1,2,4-triazole;1-(4,4-dimethylpentan-2-yl)pyrazole;2-(2,2-dimethylpropyl)benzotriazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-3,5-dimethylpyrazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-ethylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-methylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]piperidine;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrolidine;1-(2,2-dimethylpropyl)-5-phenyltetrazole;ethyl 3-tert-butyl-4-oxopiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxymethyl]pyrazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-1-(3,3-dimethylbutyl)pyrazole;1-(3,3-dimethylbutyl)-3,5-dimethylpyrazole;1-(3,3-dimethylbutyl)-3-methylpyrazole;1-(3,3-dimethylbutyl)-4-methylpyrazole;1-(3,3-dimethylbutyl)-5-methylpyrazole;3-[1-(3,3-dimethylbutyl)pyrazol-4-yl]pyridine;1-(3,3-dimethylbutyl)pyrrole;1-(3,3-dimethylbutyl)-1,2,4-triazole;1-(4,4-dimethylpentan-2-yl)pyrazole;2-(2,2-dimethylpropyl)benzotriazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-3,5-dimethylpyrazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-ethylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-methylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]piperidine;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrolidine;1-(2,2-dimethylpropyl)-5-phenyltetrazole;ethyl 3-tert-butyl-4-oxopiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxymethyl]pyrazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine?
The IUPAC name of 3-(1,1-difluoroethyl)-1-(3,3-dimethylbutyl)pyrazole;1-(3,3-dimethylbutyl)-3,5-dimethylpyrazole;1-(3,3-dimethylbutyl)-3-methylpyrazole;1-(3,3-dimethylbutyl)-4-methylpyrazole;1-(3,3-dimethylbutyl)-5-methylpyrazole;3-[1-(3,3-dimethylbutyl)pyrazol-4-yl]pyridine;1-(3,3-dimethylbutyl)pyrrole;1-(3,3-dimethylbutyl)-1,2,4-triazole;1-(4,4-dimethylpentan-2-yl)pyrazole;2-(2,2-dimethylpropyl)benzotriazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-3,5-dimethylpyrazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-ethylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-methylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]piperidine;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrolidine;1-(2,2-dimethylpropyl)-5-phenyltetrazole;ethyl 3-tert-butyl-4-oxopiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxymethyl]pyrazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine (CID 159234644) is 3-(1,1-difluoroethyl)-1-(3,3-dimethylbutyl)pyrazole;1-(3,3-dimethylbutyl)-3,5-dimethylpyrazole;1-(3,3-dimethylbutyl)-3-methylpyrazole;1-(3,3-dimethylbutyl)-4-methylpyrazole;1-(3,3-dimethylbutyl)-5-methylpyrazole;3-[1-(3,3-dimethylbutyl)pyrazol-4-yl]pyridine;1-(3,3-dimethylbutyl)pyrrole;1-(3,3-dimethylbutyl)-1,2,4-triazole;1-(4,4-dimethylpentan-2-yl)pyrazole;2-(2,2-dimethylpropyl)benzotriazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-3,5-dimethylpyrazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-ethylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-methylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]piperidine;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrolidine;1-(2,2-dimethylpropyl)-5-phenyltetrazole;ethyl 3-tert-butyl-4-oxopiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxymethyl]pyrazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine.
What is the SMILES notation for 3-(1,1-difluoroethyl)-1-(3,3-dimethylbutyl)pyrazole;1-(3,3-dimethylbutyl)-3,5-dimethylpyrazole;1-(3,3-dimethylbutyl)-3-methylpyrazole;1-(3,3-dimethylbutyl)-4-methylpyrazole;1-(3,3-dimethylbutyl)-5-methylpyrazole;3-[1-(3,3-dimethylbutyl)pyrazol-4-yl]pyridine;1-(3,3-dimethylbutyl)pyrrole;1-(3,3-dimethylbutyl)-1,2,4-triazole;1-(4,4-dimethylpentan-2-yl)pyrazole;2-(2,2-dimethylpropyl)benzotriazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-3,5-dimethylpyrazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-ethylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-methylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]piperidine;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrolidine;1-(2,2-dimethylpropyl)-5-phenyltetrazole;ethyl 3-tert-butyl-4-oxopiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxymethyl]pyrazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine?
The canonical SMILES for 3-(1,1-difluoroethyl)-1-(3,3-dimethylbutyl)pyrazole;1-(3,3-dimethylbutyl)-3,5-dimethylpyrazole;1-(3,3-dimethylbutyl)-3-methylpyrazole;1-(3,3-dimethylbutyl)-4-methylpyrazole;1-(3,3-dimethylbutyl)-5-methylpyrazole;3-[1-(3,3-dimethylbutyl)pyrazol-4-yl]pyridine;1-(3,3-dimethylbutyl)pyrrole;1-(3,3-dimethylbutyl)-1,2,4-triazole;1-(4,4-dimethylpentan-2-yl)pyrazole;2-(2,2-dimethylpropyl)benzotriazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-3,5-dimethylpyrazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-ethylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-methylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]piperidine;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrolidine;1-(2,2-dimethylpropyl)-5-phenyltetrazole;ethyl 3-tert-butyl-4-oxopiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxymethyl]pyrazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine is C.C.CC(C)(C)CC1(CN2CCCC2)CC1.CC(C)(C)CC1(CN2CCCCC2)CC1.CC(C)(C)CC1(Cn2cccc2)CC1.CC(C)(C)CCn1cc(-c2cccnc2)cn1.CC(C)(C)CCn1ccc(C(C)(F)F)n1.CC(C)(C)CCn1cccc1.CC(C)(C)CCn1cncn1.CC(C)(C)Cn1nc2ccccc2n1.CC(C)(C)Cn1nnnc1-c1ccccc1.CC(C)(C)OCc1cccnc1.CC(C)(C)OCc1ncccn1.CC(C)(C)OCn1cccn1.CC(CC(C)(C)C)n1cccn1.CCOC(=O)N1CCC(=O)C(C(C)(C)C)C1.CCc1nccn1CC1(CC(C)(C)C)CC1.Cc1cc(C)n(CC2(CC(C)(C)C)CC2)n1.Cc1cc(C)n(CCC(C)(C)C)n1.Cc1ccn(CCC(C)(C)C)n1.Cc1ccnn1CCC(C)(C)C.Cc1cnn(CCC(C)(C)C)c1.Cc1nccn1CC1(CC(C)(C)C)CC1.
What is the InChIKey of 3-(1,1-difluoroethyl)-1-(3,3-dimethylbutyl)pyrazole;1-(3,3-dimethylbutyl)-3,5-dimethylpyrazole;1-(3,3-dimethylbutyl)-3-methylpyrazole;1-(3,3-dimethylbutyl)-4-methylpyrazole;1-(3,3-dimethylbutyl)-5-methylpyrazole;3-[1-(3,3-dimethylbutyl)pyrazol-4-yl]pyridine;1-(3,3-dimethylbutyl)pyrrole;1-(3,3-dimethylbutyl)-1,2,4-triazole;1-(4,4-dimethylpentan-2-yl)pyrazole;2-(2,2-dimethylpropyl)benzotriazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-3,5-dimethylpyrazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-ethylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-methylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]piperidine;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrolidine;1-(2,2-dimethylpropyl)-5-phenyltetrazole;ethyl 3-tert-butyl-4-oxopiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxymethyl]pyrazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine?
The InChIKey is KTHZMKBBIPUCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3.2C14H24N2.C14H27N.C13H22N2.C13H25N.C13H21N.C12H16N4.C12H21NO3.C11H18F2N2.C11H15N3.C11H20N2.4C10H18N2.C10H15NO.C10H17N.C9H14N2O.C8H15N3.C8H14N2O.2CH4/c1-14(2,3)6-8-17-11-13(10-16-17)12-5-4-7-15-9-12;1-11-8-12(2)16(15-11)10-14(6-7-14)9-13(3,4)5;1-5-12-15-8-9-16(12)11-14(6-7-14)10-13(2,3)4;1-13(2,3)11-14(7-8-14)12-15-9-5-4-6-10-15;1-11-14-7-8-15(11)10-13(5-6-13)9-12(2,3)4;2*1-12(2,3)10-13(6-7-13)11-14-8-4-5-9-14;1-12(2,3)9-16-11(13-14-15-16)10-7-5-4-6-8-10;1-5-16-11(15)13-7-6-10(14)9(8-13)12(2,3)4;1-10(2,3)6-8-15-7-5-9(14-15)11(4,12)13;1-11(2,3)8-14-12-9-6-4-5-7-10(9)13-14;1-9-8-10(2)13(12-9)7-6-11(3,4)5;1-9-5-7-12(11-9)8-6-10(2,3)4;1-9-5-7-11-12(9)8-6-10(2,3)4;1-9-7-11-12(8-9)6-5-10(2,3)4;1-9(8-10(2,3)4)12-7-5-6-11-12;1-10(2,3)12-8-9-5-4-6-11-7-9;1-10(2,3)6-9-11-7-4-5-8-11;1-9(2,3)12-7-8-10-5-4-6-11-8;1-8(2,3)4-5-11-7-9-6-10-11;1-8(2,3)11-7-10-6-4-5-9-10;;/h4-5,7,9-11H,6,8H2,1-3H3;8H,6-7,9-10H2,1-5H3;8-9H,5-7,10-11H2,1-4H3;4-12H2,1-3H3;7-8H,5-6,9-10H2,1-4H3;4-11H2,1-3H3;4-5,8-9H,6-7,10-11H2,1-3H3;4-8H,9H2,1-3H3;9H,5-8H2,1-4H3;5,7H,6,8H2,1-4H3;4-7H,8H2,1-3H3;8H,6-7H2,1-5H3;2*5,7H,6,8H2,1-4H3;7-8H,5-6H2,1-4H3;5-7,9H,8H2,1-4H3;4-7H,8H2,1-3H3;4-5,7-8H,6,9H2,1-3H3;4-6H,7H2,1-3H3;6-7H,4-5H2,1-3H3;4-6H,7H2,1-3H3;2*1H4.
What are the key properties of 3-(1,1-difluoroethyl)-1-(3,3-dimethylbutyl)pyrazole;1-(3,3-dimethylbutyl)-3,5-dimethylpyrazole;1-(3,3-dimethylbutyl)-3-methylpyrazole;1-(3,3-dimethylbutyl)-4-methylpyrazole;1-(3,3-dimethylbutyl)-5-methylpyrazole;3-[1-(3,3-dimethylbutyl)pyrazol-4-yl]pyridine;1-(3,3-dimethylbutyl)pyrrole;1-(3,3-dimethylbutyl)-1,2,4-triazole;1-(4,4-dimethylpentan-2-yl)pyrazole;2-(2,2-dimethylpropyl)benzotriazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-3,5-dimethylpyrazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-ethylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-methylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]piperidine;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrolidine;1-(2,2-dimethylpropyl)-5-phenyltetrazole;ethyl 3-tert-butyl-4-oxopiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxymethyl]pyrazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine?
3-(1,1-difluoroethyl)-1-(3,3-dimethylbutyl)pyrazole;1-(3,3-dimethylbutyl)-3,5-dimethylpyrazole;1-(3,3-dimethylbutyl)-3-methylpyrazole;1-(3,3-dimethylbutyl)-4-methylpyrazole;1-(3,3-dimethylbutyl)-5-methylpyrazole;3-[1-(3,3-dimethylbutyl)pyrazol-4-yl]pyridine;1-(3,3-dimethylbutyl)pyrrole;1-(3,3-dimethylbutyl)-1,2,4-triazole;1-(4,4-dimethylpentan-2-yl)pyrazole;2-(2,2-dimethylpropyl)benzotriazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-3,5-dimethylpyrazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-ethylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-methylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]piperidine;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrolidine;1-(2,2-dimethylpropyl)-5-phenyltetrazole;ethyl 3-tert-butyl-4-oxopiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxymethyl]pyrazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine has a molecular weight of 3989.16 g/mol, XLogP of 60.69, 49 rotatable bonds, 0 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-1-(3,3-dimethylbutyl)pyrazole;1-(3,3-dimethylbutyl)-3,5-dimethylpyrazole;1-(3,3-dimethylbutyl)-3-methylpyrazole;1-(3,3-dimethylbutyl)-4-methylpyrazole;1-(3,3-dimethylbutyl)-5-methylpyrazole;3-[1-(3,3-dimethylbutyl)pyrazol-4-yl]pyridine;1-(3,3-dimethylbutyl)pyrrole;1-(3,3-dimethylbutyl)-1,2,4-triazole;1-(4,4-dimethylpentan-2-yl)pyrazole;2-(2,2-dimethylpropyl)benzotriazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-3,5-dimethylpyrazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-ethylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-methylimidazole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]piperidine;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrole;1-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]pyrrolidine;1-(2,2-dimethylpropyl)-5-phenyltetrazole;ethyl 3-tert-butyl-4-oxopiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxymethyl]pyrazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine is sourced from PubChem (CID 159234644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).