(4S)-5-(4-chlorophenyl)-4-phenyl-N-(4-phenylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide

C28H22ClN3OS — CID 92979239

IUPAC(4S)-5-(4-chlorophenyl)-4-phenyl-N-(4-phenylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Sc2ccccc2)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C28H22ClN3OS/c29-22-13-11-21(12-14-22)27-26(20-7-3-1-4-8-20)19-32(31-27)28(33)30-23-15-17-25(18-16-23)34-24-9-5-2-6-10-24/h1-18,26H,19H2,(H,30,33)/t26-/m1/s1
InChIKeyRWUSRINEAXCZJV-AREMUKBSSA-N
MW484.02 g/mol
LogP7.53
Rot. Bonds5

About (4S)-5-(4-chlorophenyl)-4-phenyl-N-(4-phenylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide

(4S)-5-(4-chlorophenyl)-4-phenyl-N-(4-phenylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 92979239) has the molecular formula C28H22ClN3OS and a molecular weight of 484.02 g/mol. Its IUPAC name is (4S)-5-(4-chlorophenyl)-4-phenyl-N-(4-phenylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name(4S)-5-(4-chlorophenyl)-4-phenyl-N-(4-phenylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID92979239
Molecular FormulaC28H22ClN3OS
Molecular Weight484.02 g/mol
Exact Mass483.12
IUPAC Name(4S)-5-(4-chlorophenyl)-4-phenyl-N-(4-phenylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Sc2ccccc2)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C28H22ClN3OS/c29-22-13-11-21(12-14-22)27-26(20-7-3-1-4-8-20)19-32(31-27)28(33)30-23-15-17-25(18-16-23)34-24-9-5-2-6-10-24/h1-18,26H,19H2,(H,30,33)/t26-/m1/s1
InChIKeyRWUSRINEAXCZJV-AREMUKBSSA-N
XLogP7.53
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.02
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-chlorophenyl)-4-phenyl-N-(4-phenylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of (4S)-5-(4-chlorophenyl)-4-phenyl-N-(4-phenylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide (CID 92979239) is (4S)-5-(4-chlorophenyl)-4-phenyl-N-(4-phenylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for (4S)-5-(4-chlorophenyl)-4-phenyl-N-(4-phenylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for (4S)-5-(4-chlorophenyl)-4-phenyl-N-(4-phenylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(Sc2ccccc2)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of (4S)-5-(4-chlorophenyl)-4-phenyl-N-(4-phenylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is RWUSRINEAXCZJV-AREMUKBSSA-N. The full InChI is InChI=1S/C28H22ClN3OS/c29-22-13-11-21(12-14-22)27-26(20-7-3-1-4-8-20)19-32(31-27)28(33)30-23-15-17-25(18-16-23)34-24-9-5-2-6-10-24/h1-18,26H,19H2,(H,30,33)/t26-/m1/s1.
What are the key properties of (4S)-5-(4-chlorophenyl)-4-phenyl-N-(4-phenylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide?
(4S)-5-(4-chlorophenyl)-4-phenyl-N-(4-phenylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 484.02 g/mol, XLogP of 7.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-chlorophenyl)-4-phenyl-N-(4-phenylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 92979239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).