(3S,4S,5S)-5-benzyl-3-methyl-4-(4-methylphenyl)sulfinyl-3,4-dihydropyrazole-5-carbonitrile

C19H19N3OS — CID 101155483

IUPAC(3S,4S,5S)-5-benzyl-3-methyl-4-(4-methylphenyl)sulfinyl-3,4-dihydropyrazole-5-carbonitrile
SMILESCc1ccc(S(=O)[C@H]2[C@H](C)N=N[C@]2(C#N)Cc2ccccc2)cc1
InChIInChI=1S/C19H19N3OS/c1-14-8-10-17(11-9-14)24(23)18-15(2)21-22-19(18,13-20)12-16-6-4-3-5-7-16/h3-11,15,18H,12H2,1-2H3/t15-,18-,19-,24?/m0/s1
InChIKeyLOACSYOIZVAMSA-LXYWAVDPSA-N
MW337.45 g/mol
LogP3.83
Rot. Bonds4

About (3S,4S,5S)-5-benzyl-3-methyl-4-(4-methylphenyl)sulfinyl-3,4-dihydropyrazole-5-carbonitrile

(3S,4S,5S)-5-benzyl-3-methyl-4-(4-methylphenyl)sulfinyl-3,4-dihydropyrazole-5-carbonitrile (PubChem CID 101155483) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is (3S,4S,5S)-5-benzyl-3-methyl-4-(4-methylphenyl)sulfinyl-3,4-dihydropyrazole-5-carbonitrile.

Molecular Properties

Compound Name(3S,4S,5S)-5-benzyl-3-methyl-4-(4-methylphenyl)sulfinyl-3,4-dihydropyrazole-5-carbonitrile
PubChem CID101155483
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name(3S,4S,5S)-5-benzyl-3-methyl-4-(4-methylphenyl)sulfinyl-3,4-dihydropyrazole-5-carbonitrile
SMILESCc1ccc(S(=O)[C@H]2[C@H](C)N=N[C@]2(C#N)Cc2ccccc2)cc1
InChIInChI=1S/C19H19N3OS/c1-14-8-10-17(11-9-14)24(23)18-15(2)21-22-19(18,13-20)12-16-6-4-3-5-7-16/h3-11,15,18H,12H2,1-2H3/t15-,18-,19-,24?/m0/s1
InChIKeyLOACSYOIZVAMSA-LXYWAVDPSA-N
XLogP3.83
TPSA65.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R,3R,4S)-2-benzyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 10499089
1-methyl-4-[(R)-2-phenylethylsulfinyl]benzene
CID 14025349
1-methyl-4-(2-phenylethylsulfinyl)benzene
CID 14025348
1-(1-chloro-2-phenylethyl)sulfinyl-4-methylbenzene
CID 10923906
(1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carbonitrile
CID 10730010
(4S,5R)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-4H-1,2-oxazole
CID 15643600
methyl (2S,4R,5R)-4-benzyl-1-[(S)-(4-methylphenyl)sulfinyl]-5-(4-nitrophenyl)-2-phenylimidazolidine-4-carboxylate
CID 10721509
trans-(1S,3R)-1-benzyl-3-methyl-2-oxocycloheptane-1-carbonitrile
CID 10911686
(NE,S)-4-methyl-N-(2-phenylethylidene)benzenesulfinamide
CID 10563115
(3S,3aR,6aS)-3-methyl-6a-(4-methylphenyl)sulfinyl-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one
CID 101376717
(4R,5R)-2,2-dimethyl-4,5-bis[(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylmethoxyethyl]-1,3-dioxolane
CID 10580061
(4S,5S)-2,2-dimethyl-4,5-bis[(1R)-2-[(S)-(4-methylphenyl)sulfinyl]-1-phenylmethoxyethyl]-1,3-dioxolane
CID 10794279

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-5-benzyl-3-methyl-4-(4-methylphenyl)sulfinyl-3,4-dihydropyrazole-5-carbonitrile?
The IUPAC name of (3S,4S,5S)-5-benzyl-3-methyl-4-(4-methylphenyl)sulfinyl-3,4-dihydropyrazole-5-carbonitrile (CID 101155483) is (3S,4S,5S)-5-benzyl-3-methyl-4-(4-methylphenyl)sulfinyl-3,4-dihydropyrazole-5-carbonitrile.
What is the SMILES notation for (3S,4S,5S)-5-benzyl-3-methyl-4-(4-methylphenyl)sulfinyl-3,4-dihydropyrazole-5-carbonitrile?
The canonical SMILES for (3S,4S,5S)-5-benzyl-3-methyl-4-(4-methylphenyl)sulfinyl-3,4-dihydropyrazole-5-carbonitrile is Cc1ccc(S(=O)[C@H]2[C@H](C)N=N[C@]2(C#N)Cc2ccccc2)cc1.
What is the InChIKey of (3S,4S,5S)-5-benzyl-3-methyl-4-(4-methylphenyl)sulfinyl-3,4-dihydropyrazole-5-carbonitrile?
The InChIKey is LOACSYOIZVAMSA-LXYWAVDPSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-14-8-10-17(11-9-14)24(23)18-15(2)21-22-19(18,13-20)12-16-6-4-3-5-7-16/h3-11,15,18H,12H2,1-2H3/t15-,18-,19-,24?/m0/s1.
What are the key properties of (3S,4S,5S)-5-benzyl-3-methyl-4-(4-methylphenyl)sulfinyl-3,4-dihydropyrazole-5-carbonitrile?
(3S,4S,5S)-5-benzyl-3-methyl-4-(4-methylphenyl)sulfinyl-3,4-dihydropyrazole-5-carbonitrile has a molecular weight of 337.45 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-5-benzyl-3-methyl-4-(4-methylphenyl)sulfinyl-3,4-dihydropyrazole-5-carbonitrile is sourced from PubChem (CID 101155483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).