1-benzyl-4-propan-2-ylpyrazole;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;4-[(E)-3-methylbut-1-enyl]benzonitrile;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine;3-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide

C172H205N18O7S2- — CID 161140181

IUPAC1-benzyl-4-propan-2-ylpyrazole;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;4-[(E)-3-methylbut-1-enyl]benzonitrile;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine;3-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide
SMILESCC(C)/C=C/c1ccc(C#N)cc1.CC(C)/C=C/c1cccc(NS(=O)[O-])c1.CC(C)C(=O)Cc1cccc(-n2ccnc2)c1.CC(C)c1cc2ccccc2o1.CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc2c(ccn2C(C)C)c1.CC(C)c1cccc2[nH]ncc12.CC(C)c1cn(C)c2cc(C#N)ccc12.CC(C)c1cnn(-c2ccccn2)c1.CC(C)c1cnn(-c2cccnc2)c1.CC(C)c1cnn(Cc2ccccc2)c1.Cc1c(C(C)C)oc2ccccc12.Cc1ccc2c(C(C)C)cn(C)c2c1.Cc1cccc(/C=C/C(C)C)c1.O=S=O
InChIInChI=1S/C15H16.C14H16N2O.C14H19N.C13H14N2.C13H16N2.C13H17N.C12H13N.C12H14O.C12H16.2C11H13N3.C11H15NO2S.C11H12O.C10H12N2.O2S/c1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-11(2)14(17)9-12-4-3-5-13(8-12)16-7-6-15-10-16;1-10(2)12-5-6-14-13(9-12)7-8-15(14)11(3)4;1-9(2)12-8-15(3)13-6-10(7-14)4-5-11(12)13;1-11(2)13-8-14-15(10-13)9-12-6-4-3-5-7-12;1-9(2)12-8-14(4)13-7-10(3)5-6-11(12)13;1-10(2)3-4-11-5-7-12(9-13)8-6-11;1-8(2)12-9(3)10-6-4-5-7-11(10)13-12;1-10(2)7-8-12-6-4-5-11(3)9-12;1-9(2)10-6-13-14(8-10)11-4-3-5-12-7-11;1-9(2)10-7-13-14(8-10)11-5-3-4-6-12-11;1-9(2)6-7-10-4-3-5-11(8-10)12-15(13)14;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-7(2)8-4-3-5-10-9(8)6-11-12-10;1-3-2/h3-12H,1-2H3;3-8,10-11H,9H2,1-2H3;5-11H,1-4H3;4-6,8-9H,1-3H3;3-8,10-11H,9H2,1-2H3;5-9H,1-4H3;3-8,10H,1-2H3;4-8H,1-3H3;4-10H,1-3H3;2*3-9H,1-2H3;3-9,12H,1-2H3,(H,13,14);3-8H,1-2H3;3-7H,1-2H3,(H,11,12);/p-1/b;;;;;;4-3+;;8-7+;;;7-6+;;;
InChIKeyAWHYLAFVKJYOAJ-DLDJNZPTSA-M
MW2700.78 g/mol
LogP44.97
Rot. Bonds28

About 1-benzyl-4-propan-2-ylpyrazole;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;4-[(E)-3-methylbut-1-enyl]benzonitrile;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine;3-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide

1-benzyl-4-propan-2-ylpyrazole;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;4-[(E)-3-methylbut-1-enyl]benzonitrile;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine;3-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide (PubChem CID 161140181) has the molecular formula C172H205N18O7S2- and a molecular weight of 2700.78 g/mol. Its IUPAC name is 1-benzyl-4-propan-2-ylpyrazole;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;4-[(E)-3-methylbut-1-enyl]benzonitrile;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine;3-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide.

Molecular Properties

Compound Name1-benzyl-4-propan-2-ylpyrazole;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;4-[(E)-3-methylbut-1-enyl]benzonitrile;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine;3-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide
PubChem CID161140181
Molecular FormulaC172H205N18O7S2-
Molecular Weight2700.78 g/mol
Exact Mass2698.57
IUPAC Name1-benzyl-4-propan-2-ylpyrazole;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;4-[(E)-3-methylbut-1-enyl]benzonitrile;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine;3-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide
SMILESCC(C)/C=C/c1ccc(C#N)cc1.CC(C)/C=C/c1cccc(NS(=O)[O-])c1.CC(C)C(=O)Cc1cccc(-n2ccnc2)c1.CC(C)c1cc2ccccc2o1.CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc2c(ccn2C(C)C)c1.CC(C)c1cccc2[nH]ncc12.CC(C)c1cn(C)c2cc(C#N)ccc12.CC(C)c1cnn(-c2ccccn2)c1.CC(C)c1cnn(-c2cccnc2)c1.CC(C)c1cnn(Cc2ccccc2)c1.Cc1c(C(C)C)oc2ccccc12.Cc1ccc2c(C(C)C)cn(C)c2c1.Cc1cccc(/C=C/C(C)C)c1.O=S=O
InChIInChI=1S/C15H16.C14H16N2O.C14H19N.C13H14N2.C13H16N2.C13H17N.C12H13N.C12H14O.C12H16.2C11H13N3.C11H15NO2S.C11H12O.C10H12N2.O2S/c1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-11(2)14(17)9-12-4-3-5-13(8-12)16-7-6-15-10-16;1-10(2)12-5-6-14-13(9-12)7-8-15(14)11(3)4;1-9(2)12-8-15(3)13-6-10(7-14)4-5-11(12)13;1-11(2)13-8-14-15(10-13)9-12-6-4-3-5-7-12;1-9(2)12-8-14(4)13-7-10(3)5-6-11(12)13;1-10(2)3-4-11-5-7-12(9-13)8-6-11;1-8(2)12-9(3)10-6-4-5-7-11(10)13-12;1-10(2)7-8-12-6-4-5-11(3)9-12;1-9(2)10-6-13-14(8-10)11-4-3-5-12-7-11;1-9(2)10-7-13-14(8-10)11-5-3-4-6-12-11;1-9(2)6-7-10-4-3-5-11(8-10)12-15(13)14;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-7(2)8-4-3-5-10-9(8)6-11-12-10;1-3-2/h3-12H,1-2H3;3-8,10-11H,9H2,1-2H3;5-11H,1-4H3;4-6,8-9H,1-3H3;3-8,10-11H,9H2,1-2H3;5-9H,1-4H3;3-8,10H,1-2H3;4-8H,1-3H3;4-10H,1-3H3;2*3-9H,1-2H3;3-9,12H,1-2H3,(H,13,14);3-8H,1-2H3;3-7H,1-2H3,(H,11,12);/p-1/b;;;;;;4-3+;;8-7+;;;7-6+;;;
InChIKeyAWHYLAFVKJYOAJ-DLDJNZPTSA-M
XLogP44.97
TPSA317.76 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds28
Heavy Atoms199
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002700.78
LogP ≤ 544.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 1-benzyl-4-propan-2-ylpyrazole;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;4-[(E)-3-methylbut-1-enyl]benzonitrile;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine;3-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide with MolForge

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Related Compounds

3-[[3-(1,1-difluoroethoxy)phenyl]methyl]-7-[2-(1H-indazol-6-yl)ethynyl]-6-methyl-1,2-benzoxazole;3-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;7-[2-(1H-indazol-5-yl)ethynyl]-3-[(3-methoxyphenyl)methyl]-6-methyl-1,2-benzoxazole;2-methyl-2-[3-[[6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-yl]methyl]phenyl]propanenitrile
CID 157372870
6-tert-butylimidazo[1,2-a]pyridine;7-tert-butylimidazo[1,2-a]pyridine;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indole;6-tert-butyl-2-methylidene-3H-1-benzofuran;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;7-tert-butyl-2-methylidene-1,4-dihydroquinolin-3-one;5-tert-butyl-1-methylindazole;6-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;6-tert-butyl-1-methylindole;methane;(2R)-1,1,1-trifluoro-2,3,3-trimethylbutane
CID 157938251
1-[3-(2,1,3-benzoxadiazol-5-yl)-1H-indazol-5-yl]-2-[(3S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone;1-[3-(2,1,3-benzoxadiazol-5-yl)-1H-indazol-5-yl]-2-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]ethanone;2-[(3S,5S)-5-(1,1-difluoroethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3R,5R)-5-(1,1-difluoroethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-isoindol-5-yl]ethanone
CID 159356126
(3S)-3-(3-ethyl-5-propan-2-ylindazol-1-yl)butanenitrile;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;1-[(E)-3-methylbut-1-enyl]-2-methylsulfonylbenzene;N-[4-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-one;1-phenylmethoxy-2-propan-2-ylbenzene;1-phenyl-4-propan-2-ylpyrazole;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine
CID 161289807
4-[6-(1H-benzimidazol-2-yl)-7-dibenzofuran-1-yl-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-1H-indazol-5-yl]-1H-benzotriazole
CID 141113485
1-[2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-quinolin-2-yl-6-(1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]isoquinoline
CID 141193599
2-[7-(9H-carbazol-1-yl)-6-cinnolin-3-yl-5-dibenzofuran-1-yl-4-(1H-imidazo[4,5-b]pyridin-2-yl)-2-(1H-indazol-3-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)-2-(1H-pyrrol-2-yl)-3H-indol-3-yl]-2H-imidazo[4,5-d][1,3]thiazole
CID 141390057
2-[1-(9H-carbazol-1-yl)-7-cinnolin-3-yl-6-dibenzofuran-1-yl-5-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(1H-indazol-3-yl)-2-indolizin-1-ylindol-4-yl]-2H-imidazo[4,5-d][1,3]thiazole
CID 141390059
3-[7-(1H-benzimidazol-2-yl)-5,6-bis(1-benzofuran-2-yl)-3-cinnolin-3-yl-1-(1H-imidazol-2-yl)indazol-4-yl]cinnoline
CID 141425928
2-[2-(1-benzofuran-2-yl)-4-(1H-indazol-3-yl)-3-(1H-pyrrol-2-yl)-6-quinazolin-2-yl-7-(5,6,7,8-tetrahydroisoquinolin-1-yl)benzimidazol-5-yl]quinoxaline
CID 141434638
5-[2,6-Bis(4,5-diphenylcarbazol-9-yl)-4-phenyl-5-pyrido[4,3-b]indol-5-yl-3-pyridinyl]pyrido[4,3-b]indole;9-[2-carbazol-9-yl-4-dibenzofuran-4-yl-5,6-bis(3,6-dicyanocarbazol-9-yl)-3-pyridinyl]carbazole-3,6-dicarbonitrile;5-[2-(3,6-diphenylcarbazol-9-yl)-4-(3,5-diphenylphenyl)-5,6-bis(pyrido[3,2-b]indol-5-yl)-3-pyridinyl]pyrido[3,2-b]indole
CID 157263746
1-[4-(dibenzofuran-4-ylmethyl)-2,6-dimethylphenyl]-2-phenylimidazole;3-(2,6-dimethylphenyl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;pentakis(iridium);9-(2-methylphenyl)-3-(2-methyl-4-propan-2-ylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;6-methyl-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 157289305

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-propan-2-ylpyrazole;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;4-[(E)-3-methylbut-1-enyl]benzonitrile;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine;3-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide?
The IUPAC name of 1-benzyl-4-propan-2-ylpyrazole;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;4-[(E)-3-methylbut-1-enyl]benzonitrile;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine;3-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide (CID 161140181) is 1-benzyl-4-propan-2-ylpyrazole;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;4-[(E)-3-methylbut-1-enyl]benzonitrile;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine;3-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide.
What is the SMILES notation for 1-benzyl-4-propan-2-ylpyrazole;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;4-[(E)-3-methylbut-1-enyl]benzonitrile;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine;3-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide?
The canonical SMILES for 1-benzyl-4-propan-2-ylpyrazole;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;4-[(E)-3-methylbut-1-enyl]benzonitrile;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine;3-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide is CC(C)/C=C/c1ccc(C#N)cc1.CC(C)/C=C/c1cccc(NS(=O)[O-])c1.CC(C)C(=O)Cc1cccc(-n2ccnc2)c1.CC(C)c1cc2ccccc2o1.CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc2c(ccn2C(C)C)c1.CC(C)c1cccc2[nH]ncc12.CC(C)c1cn(C)c2cc(C#N)ccc12.CC(C)c1cnn(-c2ccccn2)c1.CC(C)c1cnn(-c2cccnc2)c1.CC(C)c1cnn(Cc2ccccc2)c1.Cc1c(C(C)C)oc2ccccc12.Cc1ccc2c(C(C)C)cn(C)c2c1.Cc1cccc(/C=C/C(C)C)c1.O=S=O.
What is the InChIKey of 1-benzyl-4-propan-2-ylpyrazole;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;4-[(E)-3-methylbut-1-enyl]benzonitrile;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine;3-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide?
The InChIKey is AWHYLAFVKJYOAJ-DLDJNZPTSA-M. The full InChI is InChI=1S/C15H16.C14H16N2O.C14H19N.C13H14N2.C13H16N2.C13H17N.C12H13N.C12H14O.C12H16.2C11H13N3.C11H15NO2S.C11H12O.C10H12N2.O2S/c1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-11(2)14(17)9-12-4-3-5-13(8-12)16-7-6-15-10-16;1-10(2)12-5-6-14-13(9-12)7-8-15(14)11(3)4;1-9(2)12-8-15(3)13-6-10(7-14)4-5-11(12)13;1-11(2)13-8-14-15(10-13)9-12-6-4-3-5-7-12;1-9(2)12-8-14(4)13-7-10(3)5-6-11(12)13;1-10(2)3-4-11-5-7-12(9-13)8-6-11;1-8(2)12-9(3)10-6-4-5-7-11(10)13-12;1-10(2)7-8-12-6-4-5-11(3)9-12;1-9(2)10-6-13-14(8-10)11-4-3-5-12-7-11;1-9(2)10-7-13-14(8-10)11-5-3-4-6-12-11;1-9(2)6-7-10-4-3-5-11(8-10)12-15(13)14;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-7(2)8-4-3-5-10-9(8)6-11-12-10;1-3-2/h3-12H,1-2H3;3-8,10-11H,9H2,1-2H3;5-11H,1-4H3;4-6,8-9H,1-3H3;3-8,10-11H,9H2,1-2H3;5-9H,1-4H3;3-8,10H,1-2H3;4-8H,1-3H3;4-10H,1-3H3;2*3-9H,1-2H3;3-9,12H,1-2H3,(H,13,14);3-8H,1-2H3;3-7H,1-2H3,(H,11,12);/p-1/b;;;;;;4-3+;;8-7+;;;7-6+;;;.
What are the key properties of 1-benzyl-4-propan-2-ylpyrazole;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;4-[(E)-3-methylbut-1-enyl]benzonitrile;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine;3-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide?
1-benzyl-4-propan-2-ylpyrazole;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;4-[(E)-3-methylbut-1-enyl]benzonitrile;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine;3-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide has a molecular weight of 2700.78 g/mol, XLogP of 44.97, 28 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-propan-2-ylpyrazole;1,6-dimethyl-3-propan-2-ylindole;1,5-di(propan-2-yl)indole;1-(3-imidazol-1-ylphenyl)-3-methylbutan-2-one;4-[(E)-3-methylbut-1-enyl]benzonitrile;1-[(E)-3-methylbut-1-enyl]-3-(sulfinatoamino)benzene;1-methyl-3-[(E)-3-methylbut-1-enyl]benzene;3-methyl-2-propan-2-yl-1-benzofuran;1-methyl-3-propan-2-ylindole-6-carbonitrile;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;4-propan-2-yl-1H-indazole;2-(4-propan-2-ylpyrazol-1-yl)pyridine;3-(4-propan-2-ylpyrazol-1-yl)pyridine;sulfur dioxide is sourced from PubChem (CID 161140181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).