2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-cyclopropyl-1H-pyrazole;1-tert-butyl-6-fluoro-1,2,3,4-tetrahydronaphthalene;5-tert-butyl-3-(furan-2-yl)-1H-pyrazole;3-tert-butyl-5-methyl-1H-pyrazole;5-tert-butyl-3-phenyl-1H-pyrazole;5-tert-butyl-3-[(E)-prop-1-enyl]-1H-pyrazole;[3-(5-tert-butyl-1H-pyrazol-3-yl)-5-methoxyphenyl]methanol;2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;1-[(6-tert-butyl-3-pyridinyl)methyl]-4-ethylpiperazine;1-[(6-tert-butyl-3-pyridinyl)methyl]piperazine;8-tert-butylquinoline;1-[(2R)-3,3-dimethylbutan-2-yl]-4-fluorobenzene;1-(3,3-dimethylbutan-2-yl)-4-fluorobenzene;ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate

C181H258F3N25O5S — CID 157454868

IUPAC2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-cyclopropyl-1H-pyrazole;1-tert-butyl-6-fluoro-1,2,3,4-tetrahydronaphthalene;5-tert-butyl-3-(furan-2-yl)-1H-pyrazole;3-tert-butyl-5-methyl-1H-pyrazole;5-tert-butyl-3-phenyl-1H-pyrazole;5-tert-butyl-3-[(E)-prop-1-enyl]-1H-pyrazole;[3-(5-tert-butyl-1H-pyrazol-3-yl)-5-methoxyphenyl]methanol;2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;1-[(6-tert-butyl-3-pyridinyl)methyl]-4-ethylpiperazine;1-[(6-tert-butyl-3-pyridinyl)methyl]piperazine;8-tert-butylquinoline;1-[(2R)-3,3-dimethylbutan-2-yl]-4-fluorobenzene;1-(3,3-dimethylbutan-2-yl)-4-fluorobenzene;ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate
SMILESC/C=C/c1cc(C(C)(C)C)[nH]n1.CC(C)(C)C1CCCc2cc(F)ccc21.CC(C)(C)c1cc(-c2ccccc2)n[nH]1.CC(C)(C)c1cc(-c2ccccn2)n[nH]1.CC(C)(C)c1cc(-c2ccco2)n[nH]1.CC(C)(C)c1cc(C2CC2)[nH]n1.CC(C)(C)c1ccc(CN2CCNCC2)cn1.CC(C)(C)c1cccc2cccnc12.CC(C)(C)c1nc2ccccc2s1.CC(c1ccc(F)cc1)C(C)(C)C.CCN1CCN(Cc2ccc(C(C)(C)C)nc2)CC1.CCOC(=O)c1cc(C(C)(C)C)[nH]n1.COc1cc(CO)cc(-c2cc(C(C)(C)C)[nH]n2)c1.C[C@@H](c1ccc(F)cc1)C(C)(C)C.Cc1cc(C(C)(C)C)n[nH]1
InChIInChI=1S/C16H27N3.C15H20N2O2.C14H19F.C14H23N3.C13H16N2.C13H15N.2C12H17F.C12H15N3.C11H14N2O.C11H13NS.C10H16N2O2.2C10H16N2.C8H14N2/c1-5-18-8-10-19(11-9-18)13-14-6-7-15(17-12-14)16(2,3)4;1-15(2,3)14-8-13(16-17-14)11-5-10(9-18)6-12(7-11)19-4;1-14(2,3)13-6-4-5-10-9-11(15)7-8-12(10)13;1-14(2,3)13-5-4-12(10-16-13)11-17-8-6-15-7-9-17;1-13(2,3)12-9-11(14-15-12)10-7-5-4-6-8-10;1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;2*1-9(12(2,3)4)10-5-7-11(13)8-6-10;1-12(2,3)11-8-10(14-15-11)9-6-4-5-7-13-9;1-11(2,3)10-7-8(12-13-10)9-5-4-6-14-9;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-5-14-9(13)7-6-8(12-11-7)10(2,3)4;1-10(2,3)9-6-8(11-12-9)7-4-5-7;1-5-6-8-7-9(12-11-8)10(2,3)4;1-6-5-7(10-9-6)8(2,3)4/h6-7,12H,5,8-11,13H2,1-4H3;5-8,18H,9H2,1-4H3,(H,16,17);7-9,13H,4-6H2,1-3H3;4-5,10,15H,6-9,11H2,1-3H3;4-9H,1-3H3,(H,14,15);4-9H,1-3H3;2*5-9H,1-4H3;4-8H,1-3H3,(H,14,15);4-7H,1-3H3,(H,12,13);4-7H,1-3H3;6H,5H2,1-4H3,(H,11,12);6-7H,4-5H2,1-3H3,(H,11,12);5-7H,1-4H3,(H,11,12);5H,1-4H3,(H,9,10)/b;;;;;;;;;;;;;6-5+;/t;;;;;;9-;;;;;;;;/m......0......../s1
InChIKeyBTFVDCHSVRZJIZ-UROGCDTPSA-N
MW2953.29 g/mol
LogP44.88
Rot. Bonds17

About 2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-cyclopropyl-1H-pyrazole;1-tert-butyl-6-fluoro-1,2,3,4-tetrahydronaphthalene;5-tert-butyl-3-(furan-2-yl)-1H-pyrazole;3-tert-butyl-5-methyl-1H-pyrazole;5-tert-butyl-3-phenyl-1H-pyrazole;5-tert-butyl-3-[(E)-prop-1-enyl]-1H-pyrazole;[3-(5-tert-butyl-1H-pyrazol-3-yl)-5-methoxyphenyl]methanol;2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;1-[(6-tert-butyl-3-pyridinyl)methyl]-4-ethylpiperazine;1-[(6-tert-butyl-3-pyridinyl)methyl]piperazine;8-tert-butylquinoline;1-[(2R)-3,3-dimethylbutan-2-yl]-4-fluorobenzene;1-(3,3-dimethylbutan-2-yl)-4-fluorobenzene;ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate

2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-cyclopropyl-1H-pyrazole;1-tert-butyl-6-fluoro-1,2,3,4-tetrahydronaphthalene;5-tert-butyl-3-(furan-2-yl)-1H-pyrazole;3-tert-butyl-5-methyl-1H-pyrazole;5-tert-butyl-3-phenyl-1H-pyrazole;5-tert-butyl-3-[(E)-prop-1-enyl]-1H-pyrazole;[3-(5-tert-butyl-1H-pyrazol-3-yl)-5-methoxyphenyl]methanol;2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;1-[(6-tert-butyl-3-pyridinyl)methyl]-4-ethylpiperazine;1-[(6-tert-butyl-3-pyridinyl)methyl]piperazine;8-tert-butylquinoline;1-[(2R)-3,3-dimethylbutan-2-yl]-4-fluorobenzene;1-(3,3-dimethylbutan-2-yl)-4-fluorobenzene;ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate (PubChem CID 157454868) has the molecular formula C181H258F3N25O5S and a molecular weight of 2953.29 g/mol. Its IUPAC name is 2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-cyclopropyl-1H-pyrazole;1-tert-butyl-6-fluoro-1,2,3,4-tetrahydronaphthalene;5-tert-butyl-3-(furan-2-yl)-1H-pyrazole;3-tert-butyl-5-methyl-1H-pyrazole;5-tert-butyl-3-phenyl-1H-pyrazole;5-tert-butyl-3-[(E)-prop-1-enyl]-1H-pyrazole;[3-(5-tert-butyl-1H-pyrazol-3-yl)-5-methoxyphenyl]methanol;2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;1-[(6-tert-butyl-3-pyridinyl)methyl]-4-ethylpiperazine;1-[(6-tert-butyl-3-pyridinyl)methyl]piperazine;8-tert-butylquinoline;1-[(2R)-3,3-dimethylbutan-2-yl]-4-fluorobenzene;1-(3,3-dimethylbutan-2-yl)-4-fluorobenzene;ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-cyclopropyl-1H-pyrazole;1-tert-butyl-6-fluoro-1,2,3,4-tetrahydronaphthalene;5-tert-butyl-3-(furan-2-yl)-1H-pyrazole;3-tert-butyl-5-methyl-1H-pyrazole;5-tert-butyl-3-phenyl-1H-pyrazole;5-tert-butyl-3-[(E)-prop-1-enyl]-1H-pyrazole;[3-(5-tert-butyl-1H-pyrazol-3-yl)-5-methoxyphenyl]methanol;2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;1-[(6-tert-butyl-3-pyridinyl)methyl]-4-ethylpiperazine;1-[(6-tert-butyl-3-pyridinyl)methyl]piperazine;8-tert-butylquinoline;1-[(2R)-3,3-dimethylbutan-2-yl]-4-fluorobenzene;1-(3,3-dimethylbutan-2-yl)-4-fluorobenzene;ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate
PubChem CID157454868
Molecular FormulaC181H258F3N25O5S
Molecular Weight2953.29 g/mol
Exact Mass2951.04
IUPAC Name2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-cyclopropyl-1H-pyrazole;1-tert-butyl-6-fluoro-1,2,3,4-tetrahydronaphthalene;5-tert-butyl-3-(furan-2-yl)-1H-pyrazole;3-tert-butyl-5-methyl-1H-pyrazole;5-tert-butyl-3-phenyl-1H-pyrazole;5-tert-butyl-3-[(E)-prop-1-enyl]-1H-pyrazole;[3-(5-tert-butyl-1H-pyrazol-3-yl)-5-methoxyphenyl]methanol;2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;1-[(6-tert-butyl-3-pyridinyl)methyl]-4-ethylpiperazine;1-[(6-tert-butyl-3-pyridinyl)methyl]piperazine;8-tert-butylquinoline;1-[(2R)-3,3-dimethylbutan-2-yl]-4-fluorobenzene;1-(3,3-dimethylbutan-2-yl)-4-fluorobenzene;ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate
SMILESC/C=C/c1cc(C(C)(C)C)[nH]n1.CC(C)(C)C1CCCc2cc(F)ccc21.CC(C)(C)c1cc(-c2ccccc2)n[nH]1.CC(C)(C)c1cc(-c2ccccn2)n[nH]1.CC(C)(C)c1cc(-c2ccco2)n[nH]1.CC(C)(C)c1cc(C2CC2)[nH]n1.CC(C)(C)c1ccc(CN2CCNCC2)cn1.CC(C)(C)c1cccc2cccnc12.CC(C)(C)c1nc2ccccc2s1.CC(c1ccc(F)cc1)C(C)(C)C.CCN1CCN(Cc2ccc(C(C)(C)C)nc2)CC1.CCOC(=O)c1cc(C(C)(C)C)[nH]n1.COc1cc(CO)cc(-c2cc(C(C)(C)C)[nH]n2)c1.C[C@@H](c1ccc(F)cc1)C(C)(C)C.Cc1cc(C(C)(C)C)n[nH]1
InChIInChI=1S/C16H27N3.C15H20N2O2.C14H19F.C14H23N3.C13H16N2.C13H15N.2C12H17F.C12H15N3.C11H14N2O.C11H13NS.C10H16N2O2.2C10H16N2.C8H14N2/c1-5-18-8-10-19(11-9-18)13-14-6-7-15(17-12-14)16(2,3)4;1-15(2,3)14-8-13(16-17-14)11-5-10(9-18)6-12(7-11)19-4;1-14(2,3)13-6-4-5-10-9-11(15)7-8-12(10)13;1-14(2,3)13-5-4-12(10-16-13)11-17-8-6-15-7-9-17;1-13(2,3)12-9-11(14-15-12)10-7-5-4-6-8-10;1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;2*1-9(12(2,3)4)10-5-7-11(13)8-6-10;1-12(2,3)11-8-10(14-15-11)9-6-4-5-7-13-9;1-11(2,3)10-7-8(12-13-10)9-5-4-6-14-9;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-5-14-9(13)7-6-8(12-11-7)10(2,3)4;1-10(2,3)9-6-8(11-12-9)7-4-5-7;1-5-6-8-7-9(12-11-8)10(2,3)4;1-6-5-7(10-9-6)8(2,3)4/h6-7,12H,5,8-11,13H2,1-4H3;5-8,18H,9H2,1-4H3,(H,16,17);7-9,13H,4-6H2,1-3H3;4-5,10,15H,6-9,11H2,1-3H3;4-9H,1-3H3,(H,14,15);4-9H,1-3H3;2*5-9H,1-4H3;4-8H,1-3H3,(H,14,15);4-7H,1-3H3,(H,12,13);4-7H,1-3H3;6H,5H2,1-4H3,(H,11,12);6-7H,4-5H2,1-3H3,(H,11,12);5-7H,1-4H3,(H,11,12);5H,1-4H3,(H,9,10)/b;;;;;;;;;;;;;6-5+;/t;;;;;;9-;;;;;;;;/m......0......../s1
InChIKeyBTFVDCHSVRZJIZ-UROGCDTPSA-N
XLogP44.88
TPSA384.54 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms215
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002953.29
LogP ≤ 544.88
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Analyze 2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-cyclopropyl-1H-pyrazole;1-tert-butyl-6-fluoro-1,2,3,4-tetrahydronaphthalene;5-tert-butyl-3-(furan-2-yl)-1H-pyrazole;3-tert-butyl-5-methyl-1H-pyrazole;5-tert-butyl-3-phenyl-1H-pyrazole;5-tert-butyl-3-[(E)-prop-1-enyl]-1H-pyrazole;[3-(5-tert-butyl-1H-pyrazol-3-yl)-5-methoxyphenyl]methanol;2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;1-[(6-tert-butyl-3-pyridinyl)methyl]-4-ethylpiperazine;1-[(6-tert-butyl-3-pyridinyl)methyl]piperazine;8-tert-butylquinoline;1-[(2R)-3,3-dimethylbutan-2-yl]-4-fluorobenzene;1-(3,3-dimethylbutan-2-yl)-4-fluorobenzene;ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate with MolForge

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Related Compounds

(2S)-N-[3-(5-acetylthiophen-2-yl)-1H-indazol-5-yl]-1-benzylpyrrolidine-2-carboxamide;(2S)-N-[3-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrrolidine-2-carboxamide;N-[3-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-1-benzylpiperidine-4-carboxamide;(2S)-N-[3-(3-ethoxyphenyl)-1H-indazol-5-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide;(3R)-3-hydroxy-3-phenyl-N-(3-pyridin-3-yl-1H-indazol-5-yl)propanamide;N-(3-naphthalen-2-yl-1H-indazol-5-yl)piperidine-4-carboxamide
CID 159622710
1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone;2-[(3R,5R)-5-(1,1-difluoroethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S,5S)-5-(1,1-difluoroethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;methyl (2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[(3-pyridin-4-yl-1H-indazole-5-carbonyl)amino]piperidine-2-carboxylate
CID 161418689
2-(2,4-difluorophenoxy)-3-[2-(4-methylcyclohexyl)ethyl]pyridine;dimethyl 4-[2-(4-methylcyclohexyl)ethyl]thiophene-2,3-dicarboxylate;3-(furan-2-yl)-5-[2-(4-methylcyclohexyl)ethyl]-1H-pyrazole;6-methoxy-3-[2-(4-methylcyclohexyl)ethyl]-2-phenylsulfanylpyridine;9-[2-(4-methylcyclohexyl)ethyl]acridine;2-[2-(4-methylcyclohexyl)ethyl]-4-naphthalen-1-yl-1,3-thiazole;hexakis(propane-2-thiol);dodecahydrate
CID 159225107
2-[(3S)-1-benzylpiperidin-3-yl]-1-[3-(2,3-dihydro-1-benzofuran-5-yl)-1H-indazol-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2,3-dihydro-1-benzofuran-5-yl)-1H-indazol-5-yl]ethanone;1-[3-(2,3-dihydro-1-benzofuran-5-yl)-1H-indazol-5-yl]-2-[(3S)-1-(1H-inden-5-ylmethyl)piperidin-3-yl]ethanone;1-[3-(2,3-dihydro-1-benzofuran-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]ethanone;2-(5-phenylpiperidin-3-yl)-1-(3-pyridin-4-yl-1H-isoindol-5-yl)ethanone
CID 159929630
3-(1,3-benzothiazol-2-yl)-1H-indazole-5-carboxylic acid;3-(2-methoxyphenyl)-1H-indazole-5-carboxylic acid;3-naphthalen-2-yl-1H-indazole-5-carboxylic acid;3-quinolin-2-yl-1H-indazole-5-carboxylic acid;3-quinolin-3-yl-1H-indazole-5-carboxylic acid;3-quinolin-4-yl-1H-indazole-5-carboxylic acid
CID 160603627
(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(2-methyl-1,3-benzothiazol-6-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-quinolin-6-yl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 161973111
4-amino-2-fluorophenol;6-(1,3-benzothiazol-2-ylmethoxy)-2-ethoxycarbonyl-7-fluoroquinoline-4-carboxylic acid;6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-4-(piperidine-1-carbonyl)quinoline-2-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;ethyl 6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-4-(piperidine-1-carbonyl)quinoline-2-carboxylate;2-O-ethyl 4-O-methyl 7-fluoro-6-hydroxyquinoline-2,4-dicarboxylate;ethyl 2-oxoacetate;methyl 2-oxopropanoate
CID 167610994

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-cyclopropyl-1H-pyrazole;1-tert-butyl-6-fluoro-1,2,3,4-tetrahydronaphthalene;5-tert-butyl-3-(furan-2-yl)-1H-pyrazole;3-tert-butyl-5-methyl-1H-pyrazole;5-tert-butyl-3-phenyl-1H-pyrazole;5-tert-butyl-3-[(E)-prop-1-enyl]-1H-pyrazole;[3-(5-tert-butyl-1H-pyrazol-3-yl)-5-methoxyphenyl]methanol;2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;1-[(6-tert-butyl-3-pyridinyl)methyl]-4-ethylpiperazine;1-[(6-tert-butyl-3-pyridinyl)methyl]piperazine;8-tert-butylquinoline;1-[(2R)-3,3-dimethylbutan-2-yl]-4-fluorobenzene;1-(3,3-dimethylbutan-2-yl)-4-fluorobenzene;ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate?
The IUPAC name of 2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-cyclopropyl-1H-pyrazole;1-tert-butyl-6-fluoro-1,2,3,4-tetrahydronaphthalene;5-tert-butyl-3-(furan-2-yl)-1H-pyrazole;3-tert-butyl-5-methyl-1H-pyrazole;5-tert-butyl-3-phenyl-1H-pyrazole;5-tert-butyl-3-[(E)-prop-1-enyl]-1H-pyrazole;[3-(5-tert-butyl-1H-pyrazol-3-yl)-5-methoxyphenyl]methanol;2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;1-[(6-tert-butyl-3-pyridinyl)methyl]-4-ethylpiperazine;1-[(6-tert-butyl-3-pyridinyl)methyl]piperazine;8-tert-butylquinoline;1-[(2R)-3,3-dimethylbutan-2-yl]-4-fluorobenzene;1-(3,3-dimethylbutan-2-yl)-4-fluorobenzene;ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate (CID 157454868) is 2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-cyclopropyl-1H-pyrazole;1-tert-butyl-6-fluoro-1,2,3,4-tetrahydronaphthalene;5-tert-butyl-3-(furan-2-yl)-1H-pyrazole;3-tert-butyl-5-methyl-1H-pyrazole;5-tert-butyl-3-phenyl-1H-pyrazole;5-tert-butyl-3-[(E)-prop-1-enyl]-1H-pyrazole;[3-(5-tert-butyl-1H-pyrazol-3-yl)-5-methoxyphenyl]methanol;2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;1-[(6-tert-butyl-3-pyridinyl)methyl]-4-ethylpiperazine;1-[(6-tert-butyl-3-pyridinyl)methyl]piperazine;8-tert-butylquinoline;1-[(2R)-3,3-dimethylbutan-2-yl]-4-fluorobenzene;1-(3,3-dimethylbutan-2-yl)-4-fluorobenzene;ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for 2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-cyclopropyl-1H-pyrazole;1-tert-butyl-6-fluoro-1,2,3,4-tetrahydronaphthalene;5-tert-butyl-3-(furan-2-yl)-1H-pyrazole;3-tert-butyl-5-methyl-1H-pyrazole;5-tert-butyl-3-phenyl-1H-pyrazole;5-tert-butyl-3-[(E)-prop-1-enyl]-1H-pyrazole;[3-(5-tert-butyl-1H-pyrazol-3-yl)-5-methoxyphenyl]methanol;2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;1-[(6-tert-butyl-3-pyridinyl)methyl]-4-ethylpiperazine;1-[(6-tert-butyl-3-pyridinyl)methyl]piperazine;8-tert-butylquinoline;1-[(2R)-3,3-dimethylbutan-2-yl]-4-fluorobenzene;1-(3,3-dimethylbutan-2-yl)-4-fluorobenzene;ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for 2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-cyclopropyl-1H-pyrazole;1-tert-butyl-6-fluoro-1,2,3,4-tetrahydronaphthalene;5-tert-butyl-3-(furan-2-yl)-1H-pyrazole;3-tert-butyl-5-methyl-1H-pyrazole;5-tert-butyl-3-phenyl-1H-pyrazole;5-tert-butyl-3-[(E)-prop-1-enyl]-1H-pyrazole;[3-(5-tert-butyl-1H-pyrazol-3-yl)-5-methoxyphenyl]methanol;2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;1-[(6-tert-butyl-3-pyridinyl)methyl]-4-ethylpiperazine;1-[(6-tert-butyl-3-pyridinyl)methyl]piperazine;8-tert-butylquinoline;1-[(2R)-3,3-dimethylbutan-2-yl]-4-fluorobenzene;1-(3,3-dimethylbutan-2-yl)-4-fluorobenzene;ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate is C/C=C/c1cc(C(C)(C)C)[nH]n1.CC(C)(C)C1CCCc2cc(F)ccc21.CC(C)(C)c1cc(-c2ccccc2)n[nH]1.CC(C)(C)c1cc(-c2ccccn2)n[nH]1.CC(C)(C)c1cc(-c2ccco2)n[nH]1.CC(C)(C)c1cc(C2CC2)[nH]n1.CC(C)(C)c1ccc(CN2CCNCC2)cn1.CC(C)(C)c1cccc2cccnc12.CC(C)(C)c1nc2ccccc2s1.CC(c1ccc(F)cc1)C(C)(C)C.CCN1CCN(Cc2ccc(C(C)(C)C)nc2)CC1.CCOC(=O)c1cc(C(C)(C)C)[nH]n1.COc1cc(CO)cc(-c2cc(C(C)(C)C)[nH]n2)c1.C[C@@H](c1ccc(F)cc1)C(C)(C)C.Cc1cc(C(C)(C)C)n[nH]1.
What is the InChIKey of 2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-cyclopropyl-1H-pyrazole;1-tert-butyl-6-fluoro-1,2,3,4-tetrahydronaphthalene;5-tert-butyl-3-(furan-2-yl)-1H-pyrazole;3-tert-butyl-5-methyl-1H-pyrazole;5-tert-butyl-3-phenyl-1H-pyrazole;5-tert-butyl-3-[(E)-prop-1-enyl]-1H-pyrazole;[3-(5-tert-butyl-1H-pyrazol-3-yl)-5-methoxyphenyl]methanol;2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;1-[(6-tert-butyl-3-pyridinyl)methyl]-4-ethylpiperazine;1-[(6-tert-butyl-3-pyridinyl)methyl]piperazine;8-tert-butylquinoline;1-[(2R)-3,3-dimethylbutan-2-yl]-4-fluorobenzene;1-(3,3-dimethylbutan-2-yl)-4-fluorobenzene;ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate?
The InChIKey is BTFVDCHSVRZJIZ-UROGCDTPSA-N. The full InChI is InChI=1S/C16H27N3.C15H20N2O2.C14H19F.C14H23N3.C13H16N2.C13H15N.2C12H17F.C12H15N3.C11H14N2O.C11H13NS.C10H16N2O2.2C10H16N2.C8H14N2/c1-5-18-8-10-19(11-9-18)13-14-6-7-15(17-12-14)16(2,3)4;1-15(2,3)14-8-13(16-17-14)11-5-10(9-18)6-12(7-11)19-4;1-14(2,3)13-6-4-5-10-9-11(15)7-8-12(10)13;1-14(2,3)13-5-4-12(10-16-13)11-17-8-6-15-7-9-17;1-13(2,3)12-9-11(14-15-12)10-7-5-4-6-8-10;1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;2*1-9(12(2,3)4)10-5-7-11(13)8-6-10;1-12(2,3)11-8-10(14-15-11)9-6-4-5-7-13-9;1-11(2,3)10-7-8(12-13-10)9-5-4-6-14-9;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-5-14-9(13)7-6-8(12-11-7)10(2,3)4;1-10(2,3)9-6-8(11-12-9)7-4-5-7;1-5-6-8-7-9(12-11-8)10(2,3)4;1-6-5-7(10-9-6)8(2,3)4/h6-7,12H,5,8-11,13H2,1-4H3;5-8,18H,9H2,1-4H3,(H,16,17);7-9,13H,4-6H2,1-3H3;4-5,10,15H,6-9,11H2,1-3H3;4-9H,1-3H3,(H,14,15);4-9H,1-3H3;2*5-9H,1-4H3;4-8H,1-3H3,(H,14,15);4-7H,1-3H3,(H,12,13);4-7H,1-3H3;6H,5H2,1-4H3,(H,11,12);6-7H,4-5H2,1-3H3,(H,11,12);5-7H,1-4H3,(H,11,12);5H,1-4H3,(H,9,10)/b;;;;;;;;;;;;;6-5+;/t;;;;;;9-;;;;;;;;/m......0......../s1.
What are the key properties of 2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-cyclopropyl-1H-pyrazole;1-tert-butyl-6-fluoro-1,2,3,4-tetrahydronaphthalene;5-tert-butyl-3-(furan-2-yl)-1H-pyrazole;3-tert-butyl-5-methyl-1H-pyrazole;5-tert-butyl-3-phenyl-1H-pyrazole;5-tert-butyl-3-[(E)-prop-1-enyl]-1H-pyrazole;[3-(5-tert-butyl-1H-pyrazol-3-yl)-5-methoxyphenyl]methanol;2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;1-[(6-tert-butyl-3-pyridinyl)methyl]-4-ethylpiperazine;1-[(6-tert-butyl-3-pyridinyl)methyl]piperazine;8-tert-butylquinoline;1-[(2R)-3,3-dimethylbutan-2-yl]-4-fluorobenzene;1-(3,3-dimethylbutan-2-yl)-4-fluorobenzene;ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate?
2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-cyclopropyl-1H-pyrazole;1-tert-butyl-6-fluoro-1,2,3,4-tetrahydronaphthalene;5-tert-butyl-3-(furan-2-yl)-1H-pyrazole;3-tert-butyl-5-methyl-1H-pyrazole;5-tert-butyl-3-phenyl-1H-pyrazole;5-tert-butyl-3-[(E)-prop-1-enyl]-1H-pyrazole;[3-(5-tert-butyl-1H-pyrazol-3-yl)-5-methoxyphenyl]methanol;2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;1-[(6-tert-butyl-3-pyridinyl)methyl]-4-ethylpiperazine;1-[(6-tert-butyl-3-pyridinyl)methyl]piperazine;8-tert-butylquinoline;1-[(2R)-3,3-dimethylbutan-2-yl]-4-fluorobenzene;1-(3,3-dimethylbutan-2-yl)-4-fluorobenzene;ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate has a molecular weight of 2953.29 g/mol, XLogP of 44.88, 17 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-benzothiazole;3-tert-butyl-5-cyclopropyl-1H-pyrazole;1-tert-butyl-6-fluoro-1,2,3,4-tetrahydronaphthalene;5-tert-butyl-3-(furan-2-yl)-1H-pyrazole;3-tert-butyl-5-methyl-1H-pyrazole;5-tert-butyl-3-phenyl-1H-pyrazole;5-tert-butyl-3-[(E)-prop-1-enyl]-1H-pyrazole;[3-(5-tert-butyl-1H-pyrazol-3-yl)-5-methoxyphenyl]methanol;2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;1-[(6-tert-butyl-3-pyridinyl)methyl]-4-ethylpiperazine;1-[(6-tert-butyl-3-pyridinyl)methyl]piperazine;8-tert-butylquinoline;1-[(2R)-3,3-dimethylbutan-2-yl]-4-fluorobenzene;1-(3,3-dimethylbutan-2-yl)-4-fluorobenzene;ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 157454868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).