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

C29H24ClN3O2S — CID 45036589

IUPAC5-(4-chlorophenyl)-N-(3-methoxy-4-phenylsulfanylphenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
SMILESCOc1cc(NC(=O)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)ccc1Sc1ccccc1
InChIInChI=1S/C29H24ClN3O2S/c1-35-26-18-23(16-17-27(26)36-24-10-6-3-7-11-24)31-29(34)33-19-25(20-8-4-2-5-9-20)28(32-33)21-12-14-22(30)15-13-21/h2-18,25H,19H2,1H3,(H,31,34)
InChIKeyPPLFTOGBQNAQTA-UHFFFAOYSA-N
MW514.05 g/mol
LogP7.54
Rot. Bonds6

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

5-(4-chlorophenyl)-N-(3-methoxy-4-phenylsulfanylphenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 45036589) has the molecular formula C29H24ClN3O2S and a molecular weight of 514.05 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(3-methoxy-4-phenylsulfanylphenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-(3-methoxy-4-phenylsulfanylphenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
PubChem CID45036589
Molecular FormulaC29H24ClN3O2S
Molecular Weight514.05 g/mol
Exact Mass513.13
IUPAC Name5-(4-chlorophenyl)-N-(3-methoxy-4-phenylsulfanylphenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
SMILESCOc1cc(NC(=O)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)ccc1Sc1ccccc1
InChIInChI=1S/C29H24ClN3O2S/c1-35-26-18-23(16-17-27(26)36-24-10-6-3-7-11-24)31-29(34)33-19-25(20-8-4-2-5-9-20)28(32-33)21-12-14-22(30)15-13-21/h2-18,25H,19H2,1H3,(H,31,34)
InChIKeyPPLFTOGBQNAQTA-UHFFFAOYSA-N
XLogP7.54
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.05
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-5-(4-chlorophenyl)-4-phenyl-N-(4-phenylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 92979239
N-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 19852175
4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenyl)sulfanylphenyl]-3,4-dihydropyrazole-2-carboxamide
CID 14277336
5-(4-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide;N-(4-chlorophenyl)-4-methyl-5-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 161046518
5-(4-methoxyphenyl)-N-(4-phenoxyphenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 14277338
N-(4-benzoylphenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 171984919
5-(4-chlorophenyl)-N',N'-dimethyl-4-phenyl-3,4-dihydropyrazole-2-carbohydrazide
CID 50902304
N-(7-methoxy-2,2-dimethyl-1,3-benzodioxol-5-yl)-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide
CID 21294641
5-(4-bromo-3,5-difluoro-2-methoxyphenyl)-N-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 88757204
5-(4-chlorophenyl)-N-(3-methoxy-4-phenylphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 134087440
4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 14277283
5-[4-(difluoromethoxy)phenyl]-N,4-diphenyl-3,4-dihydropyrazole-2-carboxamide
CID 13191329

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-(3-methoxy-4-phenylsulfanylphenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-(3-methoxy-4-phenylsulfanylphenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide (CID 45036589) is 5-(4-chlorophenyl)-N-(3-methoxy-4-phenylsulfanylphenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-(3-methoxy-4-phenylsulfanylphenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-(3-methoxy-4-phenylsulfanylphenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide is COc1cc(NC(=O)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)ccc1Sc1ccccc1.
What is the InChIKey of 5-(4-chlorophenyl)-N-(3-methoxy-4-phenylsulfanylphenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is PPLFTOGBQNAQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O2S/c1-35-26-18-23(16-17-27(26)36-24-10-6-3-7-11-24)31-29(34)33-19-25(20-8-4-2-5-9-20)28(32-33)21-12-14-22(30)15-13-21/h2-18,25H,19H2,1H3,(H,31,34).
What are the key properties of 5-(4-chlorophenyl)-N-(3-methoxy-4-phenylsulfanylphenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
5-(4-chlorophenyl)-N-(3-methoxy-4-phenylsulfanylphenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 514.05 g/mol, XLogP of 7.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-(3-methoxy-4-phenylsulfanylphenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 45036589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).