4-tert-butyl-5-chloro-1,3-dimethylpyrazole;3-tert-butyl-2-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-5-fluoro-1H-indole;2-tert-butyl-6-fluorophenol;2-tert-butyl-3H-indene-4-carboxylic acid;4-tert-butyl-5-methoxy-1,3-dimethylpyrazole;1-tert-butyl-4-methylbenzene;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyloxane;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-1H-pyridin-2-one;1-tert-butyl-2-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethylsulfanyl)benzene;4-tert-butyl-1,3,5-trimethylpyrazole;4-(2,2-dimethylpropyl)oxane;methane

C222H327Cl3F16N18O11S — CID 161268148

IUPAC4-tert-butyl-5-chloro-1,3-dimethylpyrazole;3-tert-butyl-2-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-5-fluoro-1H-indole;2-tert-butyl-6-fluorophenol;2-tert-butyl-3H-indene-4-carboxylic acid;4-tert-butyl-5-methoxy-1,3-dimethylpyrazole;1-tert-butyl-4-methylbenzene;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyloxane;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-1H-pyridin-2-one;1-tert-butyl-2-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethylsulfanyl)benzene;4-tert-butyl-1,3,5-trimethylpyrazole;4-(2,2-dimethylpropyl)oxane;methane
SMILESC.CC(C)(C)C1=Cc2cccc(C(=O)O)c2C1.CC(C)(C)C1CCOCC1.CC(C)(C)CC1CCOCC1.CC(C)(C)c1c[nH]c2ccc(F)cc12.CC(C)(C)c1cc[nH]c(=O)c1.CC(C)(C)c1cccc(F)c1O.CC(C)(C)c1cccc(OC(F)(F)C(F)F)c1.CC(C)(C)c1cccc(OC(F)(F)F)c1.CC(C)(C)c1cccc(SC(F)(F)F)c1.CC(C)(C)c1ccccc1OC(F)(F)C(F)F.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnc1Cl.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1Cl.COc1c(C(C)(C)C)c(C)nn1C.Cc1[nH]ncc1C(C)(C)C.Cc1ccc(C(C)(C)C)cc1.Cc1nn(C)c(C)c1C(C)(C)C.Cc1nn(C)c(Cl)c1C(C)(C)C.Cc1nn(C)cc1C(C)(C)C.Cc1noc(C)c1C(C)(C)C
InChIInChI=1S/C14H16O2.2C12H14F4O.C12H14FN.C11H13F3O.C11H13F3S.C11H16.C10H13FO.C10H18N2O.C10H18N2.C10H20O.C9H15ClN2.2C9H12ClN.C9H16N2.C9H15NO.C9H13NO.3C9H13N.C9H18O.C8H14N2.CH4/c1-14(2,3)10-7-9-5-4-6-11(13(15)16)12(9)8-10;1-11(2,3)8-5-4-6-9(7-8)17-12(15,16)10(13)14;1-11(2,3)8-6-4-5-7-9(8)17-12(15,16)10(13)14;1-12(2,3)10-7-14-11-5-4-8(13)6-9(10)11;2*1-10(2,3)8-5-4-6-9(7-8)15-11(12,13)14;1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)7-5-4-6-8(11)9(7)12;1-7-8(10(2,3)4)9(13-6)12(5)11-7;1-7-9(10(3,4)5)8(2)12(6)11-7;1-10(2,3)8-9-4-6-11-7-5-9;1-6-7(9(2,3)4)8(10)12(5)11-6;1-9(2,3)7-4-5-11-6-8(7)10;1-9(2,3)7-5-4-6-11-8(7)10;1-7-8(9(2,3)4)6-11(5)10-7;1-6-8(9(3,4)5)7(2)11-10-6;1-9(2,3)7-4-5-10-8(11)6-7;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-9(2,3)8-4-6-10-7-5-8;1-6-7(5-9-10-6)8(2,3)4;/h4-7H,8H2,1-3H3,(H,15,16);2*4-7,10H,1-3H3;4-7,14H,1-3H3;2*4-7H,1-3H3;5-8H,1-4H3;4-6,12H,1-3H3;1-6H3;1-6H3;9H,4-8H2,1-3H3;1-5H3;2*4-6H,1-3H3;6H,1-5H3;1-5H3;4-6H,1-3H3,(H,10,11);3*4-7H,1-3H3;8H,4-7H2,1-3H3;5H,1-4H3,(H,9,10);1H4
InChIKeyVDLOCVZMKYZSNV-UHFFFAOYSA-N
MW3866.57 g/mol
LogP64.51
Rot. Bonds11

About 4-tert-butyl-5-chloro-1,3-dimethylpyrazole;3-tert-butyl-2-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-5-fluoro-1H-indole;2-tert-butyl-6-fluorophenol;2-tert-butyl-3H-indene-4-carboxylic acid;4-tert-butyl-5-methoxy-1,3-dimethylpyrazole;1-tert-butyl-4-methylbenzene;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyloxane;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-1H-pyridin-2-one;1-tert-butyl-2-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethylsulfanyl)benzene;4-tert-butyl-1,3,5-trimethylpyrazole;4-(2,2-dimethylpropyl)oxane;methane

4-tert-butyl-5-chloro-1,3-dimethylpyrazole;3-tert-butyl-2-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-5-fluoro-1H-indole;2-tert-butyl-6-fluorophenol;2-tert-butyl-3H-indene-4-carboxylic acid;4-tert-butyl-5-methoxy-1,3-dimethylpyrazole;1-tert-butyl-4-methylbenzene;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyloxane;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-1H-pyridin-2-one;1-tert-butyl-2-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethylsulfanyl)benzene;4-tert-butyl-1,3,5-trimethylpyrazole;4-(2,2-dimethylpropyl)oxane;methane (PubChem CID 161268148) has the molecular formula C222H327Cl3F16N18O11S and a molecular weight of 3866.57 g/mol. Its IUPAC name is 4-tert-butyl-5-chloro-1,3-dimethylpyrazole;3-tert-butyl-2-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-5-fluoro-1H-indole;2-tert-butyl-6-fluorophenol;2-tert-butyl-3H-indene-4-carboxylic acid;4-tert-butyl-5-methoxy-1,3-dimethylpyrazole;1-tert-butyl-4-methylbenzene;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyloxane;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-1H-pyridin-2-one;1-tert-butyl-2-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethylsulfanyl)benzene;4-tert-butyl-1,3,5-trimethylpyrazole;4-(2,2-dimethylpropyl)oxane;methane.

Molecular Properties

Compound Name4-tert-butyl-5-chloro-1,3-dimethylpyrazole;3-tert-butyl-2-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-5-fluoro-1H-indole;2-tert-butyl-6-fluorophenol;2-tert-butyl-3H-indene-4-carboxylic acid;4-tert-butyl-5-methoxy-1,3-dimethylpyrazole;1-tert-butyl-4-methylbenzene;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyloxane;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-1H-pyridin-2-one;1-tert-butyl-2-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethylsulfanyl)benzene;4-tert-butyl-1,3,5-trimethylpyrazole;4-(2,2-dimethylpropyl)oxane;methane
PubChem CID161268148
Molecular FormulaC222H327Cl3F16N18O11S
Molecular Weight3866.57 g/mol
Exact Mass3862.41
IUPAC Name4-tert-butyl-5-chloro-1,3-dimethylpyrazole;3-tert-butyl-2-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-5-fluoro-1H-indole;2-tert-butyl-6-fluorophenol;2-tert-butyl-3H-indene-4-carboxylic acid;4-tert-butyl-5-methoxy-1,3-dimethylpyrazole;1-tert-butyl-4-methylbenzene;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyloxane;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-1H-pyridin-2-one;1-tert-butyl-2-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethylsulfanyl)benzene;4-tert-butyl-1,3,5-trimethylpyrazole;4-(2,2-dimethylpropyl)oxane;methane
SMILESC.CC(C)(C)C1=Cc2cccc(C(=O)O)c2C1.CC(C)(C)C1CCOCC1.CC(C)(C)CC1CCOCC1.CC(C)(C)c1c[nH]c2ccc(F)cc12.CC(C)(C)c1cc[nH]c(=O)c1.CC(C)(C)c1cccc(F)c1O.CC(C)(C)c1cccc(OC(F)(F)C(F)F)c1.CC(C)(C)c1cccc(OC(F)(F)F)c1.CC(C)(C)c1cccc(SC(F)(F)F)c1.CC(C)(C)c1ccccc1OC(F)(F)C(F)F.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnc1Cl.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1Cl.COc1c(C(C)(C)C)c(C)nn1C.Cc1[nH]ncc1C(C)(C)C.Cc1ccc(C(C)(C)C)cc1.Cc1nn(C)c(C)c1C(C)(C)C.Cc1nn(C)c(Cl)c1C(C)(C)C.Cc1nn(C)cc1C(C)(C)C.Cc1noc(C)c1C(C)(C)C
InChIInChI=1S/C14H16O2.2C12H14F4O.C12H14FN.C11H13F3O.C11H13F3S.C11H16.C10H13FO.C10H18N2O.C10H18N2.C10H20O.C9H15ClN2.2C9H12ClN.C9H16N2.C9H15NO.C9H13NO.3C9H13N.C9H18O.C8H14N2.CH4/c1-14(2,3)10-7-9-5-4-6-11(13(15)16)12(9)8-10;1-11(2,3)8-5-4-6-9(7-8)17-12(15,16)10(13)14;1-11(2,3)8-6-4-5-7-9(8)17-12(15,16)10(13)14;1-12(2,3)10-7-14-11-5-4-8(13)6-9(10)11;2*1-10(2,3)8-5-4-6-9(7-8)15-11(12,13)14;1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)7-5-4-6-8(11)9(7)12;1-7-8(10(2,3)4)9(13-6)12(5)11-7;1-7-9(10(3,4)5)8(2)12(6)11-7;1-10(2,3)8-9-4-6-11-7-5-9;1-6-7(9(2,3)4)8(10)12(5)11-6;1-9(2,3)7-4-5-11-6-8(7)10;1-9(2,3)7-5-4-6-11-8(7)10;1-7-8(9(2,3)4)6-11(5)10-7;1-6-8(9(3,4)5)7(2)11-10-6;1-9(2,3)7-4-5-10-8(11)6-7;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-9(2,3)8-4-6-10-7-5-8;1-6-7(5-9-10-6)8(2,3)4;/h4-7H,8H2,1-3H3,(H,15,16);2*4-7,10H,1-3H3;4-7,14H,1-3H3;2*4-7H,1-3H3;5-8H,1-4H3;4-6,12H,1-3H3;1-6H3;1-6H3;9H,4-8H2,1-3H3;1-5H3;2*4-6H,1-3H3;6H,1-5H3;1-5H3;4-6H,1-3H3,(H,10,11);3*4-7H,1-3H3;8H,4-7H2,1-3H3;5H,1-4H3,(H,9,10);1H4
InChIKeyVDLOCVZMKYZSNV-UHFFFAOYSA-N
XLogP64.51
TPSA352.00 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds11
Heavy Atoms271
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003866.57
LogP ≤ 564.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-tert-butyl-5-chloro-1,3-dimethylpyrazole;3-tert-butyl-2-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-5-fluoro-1H-indole;2-tert-butyl-6-fluorophenol;2-tert-butyl-3H-indene-4-carboxylic acid;4-tert-butyl-5-methoxy-1,3-dimethylpyrazole;1-tert-butyl-4-methylbenzene;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyloxane;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-1H-pyridin-2-one;1-tert-butyl-2-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethylsulfanyl)benzene;4-tert-butyl-1,3,5-trimethylpyrazole;4-(2,2-dimethylpropyl)oxane;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-chloro-1,3-dimethylpyrazole;3-tert-butyl-2-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-5-fluoro-1H-indole;2-tert-butyl-6-fluorophenol;2-tert-butyl-3H-indene-4-carboxylic acid;4-tert-butyl-5-methoxy-1,3-dimethylpyrazole;1-tert-butyl-4-methylbenzene;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyloxane;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-1H-pyridin-2-one;1-tert-butyl-2-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethylsulfanyl)benzene;4-tert-butyl-1,3,5-trimethylpyrazole;4-(2,2-dimethylpropyl)oxane;methane?
The IUPAC name of 4-tert-butyl-5-chloro-1,3-dimethylpyrazole;3-tert-butyl-2-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-5-fluoro-1H-indole;2-tert-butyl-6-fluorophenol;2-tert-butyl-3H-indene-4-carboxylic acid;4-tert-butyl-5-methoxy-1,3-dimethylpyrazole;1-tert-butyl-4-methylbenzene;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyloxane;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-1H-pyridin-2-one;1-tert-butyl-2-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethylsulfanyl)benzene;4-tert-butyl-1,3,5-trimethylpyrazole;4-(2,2-dimethylpropyl)oxane;methane (CID 161268148) is 4-tert-butyl-5-chloro-1,3-dimethylpyrazole;3-tert-butyl-2-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-5-fluoro-1H-indole;2-tert-butyl-6-fluorophenol;2-tert-butyl-3H-indene-4-carboxylic acid;4-tert-butyl-5-methoxy-1,3-dimethylpyrazole;1-tert-butyl-4-methylbenzene;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyloxane;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-1H-pyridin-2-one;1-tert-butyl-2-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethylsulfanyl)benzene;4-tert-butyl-1,3,5-trimethylpyrazole;4-(2,2-dimethylpropyl)oxane;methane.
What is the SMILES notation for 4-tert-butyl-5-chloro-1,3-dimethylpyrazole;3-tert-butyl-2-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-5-fluoro-1H-indole;2-tert-butyl-6-fluorophenol;2-tert-butyl-3H-indene-4-carboxylic acid;4-tert-butyl-5-methoxy-1,3-dimethylpyrazole;1-tert-butyl-4-methylbenzene;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyloxane;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-1H-pyridin-2-one;1-tert-butyl-2-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethylsulfanyl)benzene;4-tert-butyl-1,3,5-trimethylpyrazole;4-(2,2-dimethylpropyl)oxane;methane?
The canonical SMILES for 4-tert-butyl-5-chloro-1,3-dimethylpyrazole;3-tert-butyl-2-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-5-fluoro-1H-indole;2-tert-butyl-6-fluorophenol;2-tert-butyl-3H-indene-4-carboxylic acid;4-tert-butyl-5-methoxy-1,3-dimethylpyrazole;1-tert-butyl-4-methylbenzene;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyloxane;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-1H-pyridin-2-one;1-tert-butyl-2-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethylsulfanyl)benzene;4-tert-butyl-1,3,5-trimethylpyrazole;4-(2,2-dimethylpropyl)oxane;methane is C.CC(C)(C)C1=Cc2cccc(C(=O)O)c2C1.CC(C)(C)C1CCOCC1.CC(C)(C)CC1CCOCC1.CC(C)(C)c1c[nH]c2ccc(F)cc12.CC(C)(C)c1cc[nH]c(=O)c1.CC(C)(C)c1cccc(F)c1O.CC(C)(C)c1cccc(OC(F)(F)C(F)F)c1.CC(C)(C)c1cccc(OC(F)(F)F)c1.CC(C)(C)c1cccc(SC(F)(F)F)c1.CC(C)(C)c1ccccc1OC(F)(F)C(F)F.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnc1Cl.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1Cl.COc1c(C(C)(C)C)c(C)nn1C.Cc1[nH]ncc1C(C)(C)C.Cc1ccc(C(C)(C)C)cc1.Cc1nn(C)c(C)c1C(C)(C)C.Cc1nn(C)c(Cl)c1C(C)(C)C.Cc1nn(C)cc1C(C)(C)C.Cc1noc(C)c1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-chloro-1,3-dimethylpyrazole;3-tert-butyl-2-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-5-fluoro-1H-indole;2-tert-butyl-6-fluorophenol;2-tert-butyl-3H-indene-4-carboxylic acid;4-tert-butyl-5-methoxy-1,3-dimethylpyrazole;1-tert-butyl-4-methylbenzene;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyloxane;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-1H-pyridin-2-one;1-tert-butyl-2-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethylsulfanyl)benzene;4-tert-butyl-1,3,5-trimethylpyrazole;4-(2,2-dimethylpropyl)oxane;methane?
The InChIKey is VDLOCVZMKYZSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2.2C12H14F4O.C12H14FN.C11H13F3O.C11H13F3S.C11H16.C10H13FO.C10H18N2O.C10H18N2.C10H20O.C9H15ClN2.2C9H12ClN.C9H16N2.C9H15NO.C9H13NO.3C9H13N.C9H18O.C8H14N2.CH4/c1-14(2,3)10-7-9-5-4-6-11(13(15)16)12(9)8-10;1-11(2,3)8-5-4-6-9(7-8)17-12(15,16)10(13)14;1-11(2,3)8-6-4-5-7-9(8)17-12(15,16)10(13)14;1-12(2,3)10-7-14-11-5-4-8(13)6-9(10)11;2*1-10(2,3)8-5-4-6-9(7-8)15-11(12,13)14;1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)7-5-4-6-8(11)9(7)12;1-7-8(10(2,3)4)9(13-6)12(5)11-7;1-7-9(10(3,4)5)8(2)12(6)11-7;1-10(2,3)8-9-4-6-11-7-5-9;1-6-7(9(2,3)4)8(10)12(5)11-6;1-9(2,3)7-4-5-11-6-8(7)10;1-9(2,3)7-5-4-6-11-8(7)10;1-7-8(9(2,3)4)6-11(5)10-7;1-6-8(9(3,4)5)7(2)11-10-6;1-9(2,3)7-4-5-10-8(11)6-7;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-9(2,3)8-4-6-10-7-5-8;1-6-7(5-9-10-6)8(2,3)4;/h4-7H,8H2,1-3H3,(H,15,16);2*4-7,10H,1-3H3;4-7,14H,1-3H3;2*4-7H,1-3H3;5-8H,1-4H3;4-6,12H,1-3H3;1-6H3;1-6H3;9H,4-8H2,1-3H3;1-5H3;2*4-6H,1-3H3;6H,1-5H3;1-5H3;4-6H,1-3H3,(H,10,11);3*4-7H,1-3H3;8H,4-7H2,1-3H3;5H,1-4H3,(H,9,10);1H4.
What are the key properties of 4-tert-butyl-5-chloro-1,3-dimethylpyrazole;3-tert-butyl-2-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-5-fluoro-1H-indole;2-tert-butyl-6-fluorophenol;2-tert-butyl-3H-indene-4-carboxylic acid;4-tert-butyl-5-methoxy-1,3-dimethylpyrazole;1-tert-butyl-4-methylbenzene;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyloxane;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-1H-pyridin-2-one;1-tert-butyl-2-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethylsulfanyl)benzene;4-tert-butyl-1,3,5-trimethylpyrazole;4-(2,2-dimethylpropyl)oxane;methane?
4-tert-butyl-5-chloro-1,3-dimethylpyrazole;3-tert-butyl-2-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-5-fluoro-1H-indole;2-tert-butyl-6-fluorophenol;2-tert-butyl-3H-indene-4-carboxylic acid;4-tert-butyl-5-methoxy-1,3-dimethylpyrazole;1-tert-butyl-4-methylbenzene;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyloxane;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-1H-pyridin-2-one;1-tert-butyl-2-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethylsulfanyl)benzene;4-tert-butyl-1,3,5-trimethylpyrazole;4-(2,2-dimethylpropyl)oxane;methane has a molecular weight of 3866.57 g/mol, XLogP of 64.51, 11 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-chloro-1,3-dimethylpyrazole;3-tert-butyl-2-chloropyridine;4-tert-butyl-3-chloropyridine;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-5-fluoro-1H-indole;2-tert-butyl-6-fluorophenol;2-tert-butyl-3H-indene-4-carboxylic acid;4-tert-butyl-5-methoxy-1,3-dimethylpyrazole;1-tert-butyl-4-methylbenzene;4-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyloxane;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-1H-pyridin-2-one;1-tert-butyl-2-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(1,1,2,2-tetrafluoroethoxy)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethylsulfanyl)benzene;4-tert-butyl-1,3,5-trimethylpyrazole;4-(2,2-dimethylpropyl)oxane;methane is sourced from PubChem (CID 161268148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).