1-benzyl-5-propan-2-ylpyrazole;1-tert-butyl-4-propan-2-ylpyrazole;1-cyclobutyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1H-pyrazole;ethane;fluoromethane;methane;bis(1-(2-methylbutan-2-yl)-4-propan-2-ylpyrazole);1-(3-methylphenyl)-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-3-(4-propan-2-ylpyrazol-1-yl)butan-2-one;1-(2-methylsulfonylethyl)-4-propan-2-ylpyrazole;1-(oxan-2-yl)-4-propan-2-ylpyrazole;2-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;2-(4-propan-2-ylpyrazol-1-yl)ethanol;4-[2-(4-propan-2-ylpyrazol-1-yl)ethyl]morpholine;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-1-(thiophen-2-ylmethyl)pyrazole;toluene

C203H333FN32O9S3 — CID 157228656

IUPAC1-benzyl-5-propan-2-ylpyrazole;1-tert-butyl-4-propan-2-ylpyrazole;1-cyclobutyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1H-pyrazole;ethane;fluoromethane;methane;bis(1-(2-methylbutan-2-yl)-4-propan-2-ylpyrazole);1-(3-methylphenyl)-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-3-(4-propan-2-ylpyrazol-1-yl)butan-2-one;1-(2-methylsulfonylethyl)-4-propan-2-ylpyrazole;1-(oxan-2-yl)-4-propan-2-ylpyrazole;2-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;2-(4-propan-2-ylpyrazol-1-yl)ethanol;4-[2-(4-propan-2-ylpyrazol-1-yl)ethyl]morpholine;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-1-(thiophen-2-ylmethyl)pyrazole;toluene
SMILESC.C.C.CC.CC.CC.CC.CC(=O)C(C)(C)n1cc(C(C)C)cn1.CC(C)c1ccco1.CC(C)c1ccnn1C.CC(C)c1ccnn1Cc1ccccc1.CC(C)c1cnco1.CC(C)c1cncs1.CC(C)c1cnn(C(C)(C)C)c1.CC(C)c1cnn(C2CCC2)c1.CC(C)c1cnn(C2CCCCO2)c1.CC(C)c1cnn(CCN2CCOCC2)c1.CC(C)c1cnn(CCO)c1.CC(C)c1cnn(CCS(C)(=O)=O)c1.CC(C)c1cnn(Cc2cccs2)c1.CC(C)c1cocn1.CCC(C)(C)n1cc(C(C)C)cn1.CCC(C)(C)n1cc(C(C)C)cn1.CF.Cc1cccc(-n2cc(C(C)C)cn2)c1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1n[nH]c(C)c1C(C)C
InChIInChI=1S/2C13H16N2.C12H21N3O.2C11H18N2O.C11H14N2S.2C11H20N2.C10H16N2.C10H18N2.C9H16N2O2S.C8H14N2O.C8H14N2.C7H12N2.C7H10O.3C7H8.2C6H9NO.C6H9NS.4C2H6.CH3F.3CH4/c1-10(2)12-8-14-15(9-12)13-6-4-5-11(3)7-13;1-11(2)13-8-9-14-15(13)10-12-6-4-3-5-7-12;1-11(2)12-9-13-15(10-12)4-3-14-5-7-16-8-6-14;1-9(2)10-7-12-13(8-10)11-5-3-4-6-14-11;1-8(2)10-6-12-13(7-10)11(4,5)9(3)14;1-9(2)10-6-12-13(7-10)8-11-4-3-5-14-11;2*1-6-11(4,5)13-8-10(7-12-13)9(2)3;1-8(2)9-6-11-12(7-9)10-4-3-5-10;1-8(2)9-6-11-12(7-9)10(3,4)5;1-8(2)9-6-10-11(7-9)4-5-14(3,12)13;1-7(2)8-5-9-10(6-8)3-4-11;1-5(2)8-6(3)9-10-7(8)4;1-6(2)7-4-5-8-9(7)3;1-6(2)7-4-3-5-8-7;3*1-7-5-3-2-4-6-7;1-5(2)6-3-8-4-7-6;2*1-5(2)6-3-7-4-8-6;5*1-2;;;/h4-10H,1-3H3;3-9,11H,10H2,1-2H3;9-11H,3-8H2,1-2H3;7-9,11H,3-6H2,1-2H3;6-8H,1-5H3;3-7,9H,8H2,1-2H3;2*7-9H,6H2,1-5H3;6-8,10H,3-5H2,1-2H3;6-8H,1-5H3;6-8H,4-5H2,1-3H3;5-7,11H,3-4H2,1-2H3;5H,1-4H3,(H,9,10);4-6H,1-3H3;3-6H,1-2H3;3*2-6H,1H3;3*3-5H,1-2H3;4*1-2H3;1H3;3*1H4
InChIKeyATVTWSCPABEXJL-UHFFFAOYSA-N
MW3481.31 g/mol
LogP54.24
Rot. Bonds39

About 1-benzyl-5-propan-2-ylpyrazole;1-tert-butyl-4-propan-2-ylpyrazole;1-cyclobutyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1H-pyrazole;ethane;fluoromethane;methane;bis(1-(2-methylbutan-2-yl)-4-propan-2-ylpyrazole);1-(3-methylphenyl)-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-3-(4-propan-2-ylpyrazol-1-yl)butan-2-one;1-(2-methylsulfonylethyl)-4-propan-2-ylpyrazole;1-(oxan-2-yl)-4-propan-2-ylpyrazole;2-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;2-(4-propan-2-ylpyrazol-1-yl)ethanol;4-[2-(4-propan-2-ylpyrazol-1-yl)ethyl]morpholine;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-1-(thiophen-2-ylmethyl)pyrazole;toluene

1-benzyl-5-propan-2-ylpyrazole;1-tert-butyl-4-propan-2-ylpyrazole;1-cyclobutyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1H-pyrazole;ethane;fluoromethane;methane;bis(1-(2-methylbutan-2-yl)-4-propan-2-ylpyrazole);1-(3-methylphenyl)-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-3-(4-propan-2-ylpyrazol-1-yl)butan-2-one;1-(2-methylsulfonylethyl)-4-propan-2-ylpyrazole;1-(oxan-2-yl)-4-propan-2-ylpyrazole;2-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;2-(4-propan-2-ylpyrazol-1-yl)ethanol;4-[2-(4-propan-2-ylpyrazol-1-yl)ethyl]morpholine;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-1-(thiophen-2-ylmethyl)pyrazole;toluene (PubChem CID 157228656) has the molecular formula C203H333FN32O9S3 and a molecular weight of 3481.31 g/mol. Its IUPAC name is 1-benzyl-5-propan-2-ylpyrazole;1-tert-butyl-4-propan-2-ylpyrazole;1-cyclobutyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1H-pyrazole;ethane;fluoromethane;methane;bis(1-(2-methylbutan-2-yl)-4-propan-2-ylpyrazole);1-(3-methylphenyl)-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-3-(4-propan-2-ylpyrazol-1-yl)butan-2-one;1-(2-methylsulfonylethyl)-4-propan-2-ylpyrazole;1-(oxan-2-yl)-4-propan-2-ylpyrazole;2-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;2-(4-propan-2-ylpyrazol-1-yl)ethanol;4-[2-(4-propan-2-ylpyrazol-1-yl)ethyl]morpholine;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-1-(thiophen-2-ylmethyl)pyrazole;toluene.

Molecular Properties

Compound Name1-benzyl-5-propan-2-ylpyrazole;1-tert-butyl-4-propan-2-ylpyrazole;1-cyclobutyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1H-pyrazole;ethane;fluoromethane;methane;bis(1-(2-methylbutan-2-yl)-4-propan-2-ylpyrazole);1-(3-methylphenyl)-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-3-(4-propan-2-ylpyrazol-1-yl)butan-2-one;1-(2-methylsulfonylethyl)-4-propan-2-ylpyrazole;1-(oxan-2-yl)-4-propan-2-ylpyrazole;2-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;2-(4-propan-2-ylpyrazol-1-yl)ethanol;4-[2-(4-propan-2-ylpyrazol-1-yl)ethyl]morpholine;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-1-(thiophen-2-ylmethyl)pyrazole;toluene
PubChem CID157228656
Molecular FormulaC203H333FN32O9S3
Molecular Weight3481.31 g/mol
Exact Mass3478.57
IUPAC Name1-benzyl-5-propan-2-ylpyrazole;1-tert-butyl-4-propan-2-ylpyrazole;1-cyclobutyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1H-pyrazole;ethane;fluoromethane;methane;bis(1-(2-methylbutan-2-yl)-4-propan-2-ylpyrazole);1-(3-methylphenyl)-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-3-(4-propan-2-ylpyrazol-1-yl)butan-2-one;1-(2-methylsulfonylethyl)-4-propan-2-ylpyrazole;1-(oxan-2-yl)-4-propan-2-ylpyrazole;2-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;2-(4-propan-2-ylpyrazol-1-yl)ethanol;4-[2-(4-propan-2-ylpyrazol-1-yl)ethyl]morpholine;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-1-(thiophen-2-ylmethyl)pyrazole;toluene
SMILESC.C.C.CC.CC.CC.CC.CC(=O)C(C)(C)n1cc(C(C)C)cn1.CC(C)c1ccco1.CC(C)c1ccnn1C.CC(C)c1ccnn1Cc1ccccc1.CC(C)c1cnco1.CC(C)c1cncs1.CC(C)c1cnn(C(C)(C)C)c1.CC(C)c1cnn(C2CCC2)c1.CC(C)c1cnn(C2CCCCO2)c1.CC(C)c1cnn(CCN2CCOCC2)c1.CC(C)c1cnn(CCO)c1.CC(C)c1cnn(CCS(C)(=O)=O)c1.CC(C)c1cnn(Cc2cccs2)c1.CC(C)c1cocn1.CCC(C)(C)n1cc(C(C)C)cn1.CCC(C)(C)n1cc(C(C)C)cn1.CF.Cc1cccc(-n2cc(C(C)C)cn2)c1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1n[nH]c(C)c1C(C)C
InChIInChI=1S/2C13H16N2.C12H21N3O.2C11H18N2O.C11H14N2S.2C11H20N2.C10H16N2.C10H18N2.C9H16N2O2S.C8H14N2O.C8H14N2.C7H12N2.C7H10O.3C7H8.2C6H9NO.C6H9NS.4C2H6.CH3F.3CH4/c1-10(2)12-8-14-15(9-12)13-6-4-5-11(3)7-13;1-11(2)13-8-9-14-15(13)10-12-6-4-3-5-7-12;1-11(2)12-9-13-15(10-12)4-3-14-5-7-16-8-6-14;1-9(2)10-7-12-13(8-10)11-5-3-4-6-14-11;1-8(2)10-6-12-13(7-10)11(4,5)9(3)14;1-9(2)10-6-12-13(7-10)8-11-4-3-5-14-11;2*1-6-11(4,5)13-8-10(7-12-13)9(2)3;1-8(2)9-6-11-12(7-9)10-4-3-5-10;1-8(2)9-6-11-12(7-9)10(3,4)5;1-8(2)9-6-10-11(7-9)4-5-14(3,12)13;1-7(2)8-5-9-10(6-8)3-4-11;1-5(2)8-6(3)9-10-7(8)4;1-6(2)7-4-5-8-9(7)3;1-6(2)7-4-3-5-8-7;3*1-7-5-3-2-4-6-7;1-5(2)6-3-8-4-7-6;2*1-5(2)6-3-7-4-8-6;5*1-2;;;/h4-10H,1-3H3;3-9,11H,10H2,1-2H3;9-11H,3-8H2,1-2H3;7-9,11H,3-6H2,1-2H3;6-8H,1-5H3;3-7,9H,8H2,1-2H3;2*7-9H,6H2,1-5H3;6-8,10H,3-5H2,1-2H3;6-8H,1-5H3;6-8H,4-5H2,1-3H3;5-7,11H,3-4H2,1-2H3;5H,1-4H3,(H,9,10);4-6H,1-3H3;3-6H,1-2H3;3*2-6H,1H3;3*3-5H,1-2H3;4*1-2H3;1H3;3*1H4
InChIKeyATVTWSCPABEXJL-UHFFFAOYSA-N
XLogP54.24
TPSA431.57 Ų
H-Bond Donors2
H-Bond Acceptors42
Rotatable Bonds39
Heavy Atoms248
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003481.31
LogP ≤ 554.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1042

Analyze 1-benzyl-5-propan-2-ylpyrazole;1-tert-butyl-4-propan-2-ylpyrazole;1-cyclobutyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1H-pyrazole;ethane;fluoromethane;methane;bis(1-(2-methylbutan-2-yl)-4-propan-2-ylpyrazole);1-(3-methylphenyl)-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-3-(4-propan-2-ylpyrazol-1-yl)butan-2-one;1-(2-methylsulfonylethyl)-4-propan-2-ylpyrazole;1-(oxan-2-yl)-4-propan-2-ylpyrazole;2-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;2-(4-propan-2-ylpyrazol-1-yl)ethanol;4-[2-(4-propan-2-ylpyrazol-1-yl)ethyl]morpholine;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-1-(thiophen-2-ylmethyl)pyrazole;toluene with MolForge

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Launch Full Analysis

Related Compounds

1-tert-butyl-4-propan-2-ylpyrazole;4-tert-butyl-3-propan-2-yl-2H-pyrrole;1-cyclobutyl-4-propan-2-ylpyrazole;2-(4-fluorophenyl)-5-propan-2-yl-1,3-oxazole;methane;bis(1-(2-methylbutan-2-yl)-4-propan-2-ylpyrazole);4-methyl-2-phenyl-5-propan-2-yl-1,3-thiazole;2-methyl-5-propan-2-ylfuran;3-methyl-3-(4-propan-2-ylpyrazol-1-yl)butan-2-one;5-methyl-3-propan-2-yl-2H-pyrrole;1-(oxan-2-yl)-4-propan-2-ylpyrazole;2-phenyl-4-propan-2-yl-1,3-thiazole;4-propan-2-yl-1H-pyrazole;2-(4-propan-2-ylpyrazol-1-yl)ethanol;4-propan-2-yl-2-pyrazol-1-yl-1,3-thiazole;4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole;4-propan-2-yl-1-(thiophen-2-ylmethyl)pyrazole
CID 160085158
5-tert-butyl-2,3-dihydro-1,3-oxazole;tris(1,2-ditert-butylcyclohexane);1,2-ditert-butylcyclopenta-1,3-diene;1,2-ditert-butylcyclopentene;4,5-ditert-butyl-2,3-dihydrofuran;4,5-ditert-butyl-2,3-dihydro-1H-pyrrole;4,5-ditert-butyl-2,3-dihydro-1,3-thiazole;4,5-ditert-butyl-2,3-dihydrothiophene;2,3-ditert-butylfuran;4,5-ditert-butyl-1,3-oxazole;bis(1,2-ditert-butylpiperidine);2,3-ditert-butylpiperidine;1,5-ditert-butylpyrazole;bis(1,2-ditert-butylpyrrole);tris(4,5-ditert-butyl-2H-pyrrole);4,5-ditert-butyl-3H-pyrrole;4,5-ditert-butyl-1,3-thiazole;2,3-ditert-butylthiophene;propane
CID 160383939
Cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;2-methyl-5-propan-2-yl-1,3-oxazole;3-methyl-1-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;5-methyl-2-propan-2-yl-1,3-thiazole;2-methyl-5-propan-2-ylthiophene;4-methyl-2-propan-2-yltriazole;propan-2-ylcyclohexane;2-propan-2-ylfuran;2-propan-2-yl-1,3,4-oxadiazole;2-propan-2-yl-1,3-oxazole;1-propan-2-ylpyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-yltriazole
CID 160934943
1-benzyl-5-propan-2-ylpyrazole;1-tert-butyl-4-propan-2-ylpyrazole;4-tert-butyl-3-propan-2-yl-2H-pyrrole;1-cyclobutyl-4-propan-2-ylpyrazole;1,3-dimethyl-5-propan-2-ylpyrazole;2-(4-fluorophenyl)-5-propan-2-yl-1,3-oxazole;1-(1-methoxy-2-methylpropan-2-yl)-4-propan-2-ylpyrazole;1-(2-methylbutan-2-yl)-4-propan-2-ylpyrazole;4-methyl-2-phenyl-5-propan-2-yl-1,3-thiazole;2-methyl-5-propan-2-ylfuran;1-methyl-4-propan-2-ylpyrazole;3-methyl-3-(4-propan-2-ylpyrazol-1-yl)butan-2-one;5-methyl-3-propan-2-yl-2H-pyrrole;1-(oxan-2-yl)-4-propan-2-ylpyrazole;2-phenyl-4-propan-2-yl-1,3-thiazole;4-propan-2-yl-2H-pyrrole;4-propan-2-yl-1-(thiophen-2-ylmethyl)pyrazole
CID 160947597
Cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;2-methyl-5-propan-2-yl-1,3-oxazole;5-methyl-2-propan-2-yl-1,3-oxazole;1-methyl-3-propan-2-ylpyrazole;3-methyl-1-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;2-methyl-5-propan-2-yl-1,3-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole;2-methyl-5-propan-2-ylthiophene;4-methyl-2-propan-2-yltriazole;propan-2-ylcyclohexane;bis(2-propan-2-ylfuran);2-propan-2-yl-1,3,4-oxadiazole;2-propan-2-yl-1,3-oxazole;1-propan-2-ylpyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyridin-2-one;2-propan-2-yltriazole
CID 161331256
ethane;ethanethiol;formaldehyde;3-methylbutan-1-ol;1-methyl-5-(2-methylpropyl)pyrazole;2-methyl-5-propan-2-ylpyridine;2-(2-methylpropyl)furan;2-(2-methylpropyl)-1,3-oxazole;5-(2-methylpropyl)-1H-pyrazole;2-(2-methylpropyl)-1,3-thiazole;bis(3-propan-2-ylpyridine);(5-propan-2-yl-2-pyridinyl)methanethiol;1-(3-propan-2-ylpyrrolidin-1-yl)ethanone
CID 162054128
2,4-di(propan-2-yl)furan;2,4-di(propan-2-yl)-1,3-oxazole;bis(2,5-di(propan-2-yl)-1,3-oxazole);1,3-di(propan-2-yl)pyrazole;tris(1,4-di(propan-2-yl)pyrazole);bis(3,5-di(propan-2-yl)-1H-pyrazole);bis(2,5-di(propan-2-yl)-3H-pyrrole);bis(3,5-di(propan-2-yl)-2H-pyrrole);2,4-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)-1,3-thiazole;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene
CID 164134631

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-propan-2-ylpyrazole;1-tert-butyl-4-propan-2-ylpyrazole;1-cyclobutyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1H-pyrazole;ethane;fluoromethane;methane;bis(1-(2-methylbutan-2-yl)-4-propan-2-ylpyrazole);1-(3-methylphenyl)-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-3-(4-propan-2-ylpyrazol-1-yl)butan-2-one;1-(2-methylsulfonylethyl)-4-propan-2-ylpyrazole;1-(oxan-2-yl)-4-propan-2-ylpyrazole;2-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;2-(4-propan-2-ylpyrazol-1-yl)ethanol;4-[2-(4-propan-2-ylpyrazol-1-yl)ethyl]morpholine;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-1-(thiophen-2-ylmethyl)pyrazole;toluene?
The IUPAC name of 1-benzyl-5-propan-2-ylpyrazole;1-tert-butyl-4-propan-2-ylpyrazole;1-cyclobutyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1H-pyrazole;ethane;fluoromethane;methane;bis(1-(2-methylbutan-2-yl)-4-propan-2-ylpyrazole);1-(3-methylphenyl)-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-3-(4-propan-2-ylpyrazol-1-yl)butan-2-one;1-(2-methylsulfonylethyl)-4-propan-2-ylpyrazole;1-(oxan-2-yl)-4-propan-2-ylpyrazole;2-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;2-(4-propan-2-ylpyrazol-1-yl)ethanol;4-[2-(4-propan-2-ylpyrazol-1-yl)ethyl]morpholine;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-1-(thiophen-2-ylmethyl)pyrazole;toluene (CID 157228656) is 1-benzyl-5-propan-2-ylpyrazole;1-tert-butyl-4-propan-2-ylpyrazole;1-cyclobutyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1H-pyrazole;ethane;fluoromethane;methane;bis(1-(2-methylbutan-2-yl)-4-propan-2-ylpyrazole);1-(3-methylphenyl)-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-3-(4-propan-2-ylpyrazol-1-yl)butan-2-one;1-(2-methylsulfonylethyl)-4-propan-2-ylpyrazole;1-(oxan-2-yl)-4-propan-2-ylpyrazole;2-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;2-(4-propan-2-ylpyrazol-1-yl)ethanol;4-[2-(4-propan-2-ylpyrazol-1-yl)ethyl]morpholine;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-1-(thiophen-2-ylmethyl)pyrazole;toluene.
What is the SMILES notation for 1-benzyl-5-propan-2-ylpyrazole;1-tert-butyl-4-propan-2-ylpyrazole;1-cyclobutyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1H-pyrazole;ethane;fluoromethane;methane;bis(1-(2-methylbutan-2-yl)-4-propan-2-ylpyrazole);1-(3-methylphenyl)-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-3-(4-propan-2-ylpyrazol-1-yl)butan-2-one;1-(2-methylsulfonylethyl)-4-propan-2-ylpyrazole;1-(oxan-2-yl)-4-propan-2-ylpyrazole;2-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;2-(4-propan-2-ylpyrazol-1-yl)ethanol;4-[2-(4-propan-2-ylpyrazol-1-yl)ethyl]morpholine;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-1-(thiophen-2-ylmethyl)pyrazole;toluene?
The canonical SMILES for 1-benzyl-5-propan-2-ylpyrazole;1-tert-butyl-4-propan-2-ylpyrazole;1-cyclobutyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1H-pyrazole;ethane;fluoromethane;methane;bis(1-(2-methylbutan-2-yl)-4-propan-2-ylpyrazole);1-(3-methylphenyl)-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-3-(4-propan-2-ylpyrazol-1-yl)butan-2-one;1-(2-methylsulfonylethyl)-4-propan-2-ylpyrazole;1-(oxan-2-yl)-4-propan-2-ylpyrazole;2-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;2-(4-propan-2-ylpyrazol-1-yl)ethanol;4-[2-(4-propan-2-ylpyrazol-1-yl)ethyl]morpholine;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-1-(thiophen-2-ylmethyl)pyrazole;toluene is C.C.C.CC.CC.CC.CC.CC(=O)C(C)(C)n1cc(C(C)C)cn1.CC(C)c1ccco1.CC(C)c1ccnn1C.CC(C)c1ccnn1Cc1ccccc1.CC(C)c1cnco1.CC(C)c1cncs1.CC(C)c1cnn(C(C)(C)C)c1.CC(C)c1cnn(C2CCC2)c1.CC(C)c1cnn(C2CCCCO2)c1.CC(C)c1cnn(CCN2CCOCC2)c1.CC(C)c1cnn(CCO)c1.CC(C)c1cnn(CCS(C)(=O)=O)c1.CC(C)c1cnn(Cc2cccs2)c1.CC(C)c1cocn1.CCC(C)(C)n1cc(C(C)C)cn1.CCC(C)(C)n1cc(C(C)C)cn1.CF.Cc1cccc(-n2cc(C(C)C)cn2)c1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1n[nH]c(C)c1C(C)C.
What is the InChIKey of 1-benzyl-5-propan-2-ylpyrazole;1-tert-butyl-4-propan-2-ylpyrazole;1-cyclobutyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1H-pyrazole;ethane;fluoromethane;methane;bis(1-(2-methylbutan-2-yl)-4-propan-2-ylpyrazole);1-(3-methylphenyl)-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-3-(4-propan-2-ylpyrazol-1-yl)butan-2-one;1-(2-methylsulfonylethyl)-4-propan-2-ylpyrazole;1-(oxan-2-yl)-4-propan-2-ylpyrazole;2-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;2-(4-propan-2-ylpyrazol-1-yl)ethanol;4-[2-(4-propan-2-ylpyrazol-1-yl)ethyl]morpholine;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-1-(thiophen-2-ylmethyl)pyrazole;toluene?
The InChIKey is ATVTWSCPABEXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H16N2.C12H21N3O.2C11H18N2O.C11H14N2S.2C11H20N2.C10H16N2.C10H18N2.C9H16N2O2S.C8H14N2O.C8H14N2.C7H12N2.C7H10O.3C7H8.2C6H9NO.C6H9NS.4C2H6.CH3F.3CH4/c1-10(2)12-8-14-15(9-12)13-6-4-5-11(3)7-13;1-11(2)13-8-9-14-15(13)10-12-6-4-3-5-7-12;1-11(2)12-9-13-15(10-12)4-3-14-5-7-16-8-6-14;1-9(2)10-7-12-13(8-10)11-5-3-4-6-14-11;1-8(2)10-6-12-13(7-10)11(4,5)9(3)14;1-9(2)10-6-12-13(7-10)8-11-4-3-5-14-11;2*1-6-11(4,5)13-8-10(7-12-13)9(2)3;1-8(2)9-6-11-12(7-9)10-4-3-5-10;1-8(2)9-6-11-12(7-9)10(3,4)5;1-8(2)9-6-10-11(7-9)4-5-14(3,12)13;1-7(2)8-5-9-10(6-8)3-4-11;1-5(2)8-6(3)9-10-7(8)4;1-6(2)7-4-5-8-9(7)3;1-6(2)7-4-3-5-8-7;3*1-7-5-3-2-4-6-7;1-5(2)6-3-8-4-7-6;2*1-5(2)6-3-7-4-8-6;5*1-2;;;/h4-10H,1-3H3;3-9,11H,10H2,1-2H3;9-11H,3-8H2,1-2H3;7-9,11H,3-6H2,1-2H3;6-8H,1-5H3;3-7,9H,8H2,1-2H3;2*7-9H,6H2,1-5H3;6-8,10H,3-5H2,1-2H3;6-8H,1-5H3;6-8H,4-5H2,1-3H3;5-7,11H,3-4H2,1-2H3;5H,1-4H3,(H,9,10);4-6H,1-3H3;3-6H,1-2H3;3*2-6H,1H3;3*3-5H,1-2H3;4*1-2H3;1H3;3*1H4.
What are the key properties of 1-benzyl-5-propan-2-ylpyrazole;1-tert-butyl-4-propan-2-ylpyrazole;1-cyclobutyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1H-pyrazole;ethane;fluoromethane;methane;bis(1-(2-methylbutan-2-yl)-4-propan-2-ylpyrazole);1-(3-methylphenyl)-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-3-(4-propan-2-ylpyrazol-1-yl)butan-2-one;1-(2-methylsulfonylethyl)-4-propan-2-ylpyrazole;1-(oxan-2-yl)-4-propan-2-ylpyrazole;2-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;2-(4-propan-2-ylpyrazol-1-yl)ethanol;4-[2-(4-propan-2-ylpyrazol-1-yl)ethyl]morpholine;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-1-(thiophen-2-ylmethyl)pyrazole;toluene?
1-benzyl-5-propan-2-ylpyrazole;1-tert-butyl-4-propan-2-ylpyrazole;1-cyclobutyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1H-pyrazole;ethane;fluoromethane;methane;bis(1-(2-methylbutan-2-yl)-4-propan-2-ylpyrazole);1-(3-methylphenyl)-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-3-(4-propan-2-ylpyrazol-1-yl)butan-2-one;1-(2-methylsulfonylethyl)-4-propan-2-ylpyrazole;1-(oxan-2-yl)-4-propan-2-ylpyrazole;2-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;2-(4-propan-2-ylpyrazol-1-yl)ethanol;4-[2-(4-propan-2-ylpyrazol-1-yl)ethyl]morpholine;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-1-(thiophen-2-ylmethyl)pyrazole;toluene has a molecular weight of 3481.31 g/mol, XLogP of 54.24, 39 rotatable bonds, 2 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-propan-2-ylpyrazole;1-tert-butyl-4-propan-2-ylpyrazole;1-cyclobutyl-4-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1H-pyrazole;ethane;fluoromethane;methane;bis(1-(2-methylbutan-2-yl)-4-propan-2-ylpyrazole);1-(3-methylphenyl)-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-3-(4-propan-2-ylpyrazol-1-yl)butan-2-one;1-(2-methylsulfonylethyl)-4-propan-2-ylpyrazole;1-(oxan-2-yl)-4-propan-2-ylpyrazole;2-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;2-(4-propan-2-ylpyrazol-1-yl)ethanol;4-[2-(4-propan-2-ylpyrazol-1-yl)ethyl]morpholine;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-1-(thiophen-2-ylmethyl)pyrazole;toluene is sourced from PubChem (CID 157228656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).