5-(4-chlorophenyl)-N-(4-ethylphenyl)-4-(2-phenylsulfanylethyl)-3,4-dihydropyrazole-2-carboxamide

C26H26ClN3OS — CID 14278902

IUPAC5-(4-chlorophenyl)-N-(4-ethylphenyl)-4-(2-phenylsulfanylethyl)-3,4-dihydropyrazole-2-carboxamide
SMILESCCc1ccc(NC(=O)N2CC(CCSc3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIInChI=1S/C26H26ClN3OS/c1-2-19-8-14-23(15-9-19)28-26(31)30-18-21(16-17-32-24-6-4-3-5-7-24)25(29-30)20-10-12-22(27)13-11-20/h3-15,21H,2,16-18H2,1H3,(H,28,31)
InChIKeyVOQSLNOMFQRHMM-UHFFFAOYSA-N
MW464.03 g/mol
LogP6.95
Rot. Bonds7

About 5-(4-chlorophenyl)-N-(4-ethylphenyl)-4-(2-phenylsulfanylethyl)-3,4-dihydropyrazole-2-carboxamide

5-(4-chlorophenyl)-N-(4-ethylphenyl)-4-(2-phenylsulfanylethyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 14278902) has the molecular formula C26H26ClN3OS and a molecular weight of 464.03 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(4-ethylphenyl)-4-(2-phenylsulfanylethyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-(4-ethylphenyl)-4-(2-phenylsulfanylethyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID14278902
Molecular FormulaC26H26ClN3OS
Molecular Weight464.03 g/mol
Exact Mass463.15
IUPAC Name5-(4-chlorophenyl)-N-(4-ethylphenyl)-4-(2-phenylsulfanylethyl)-3,4-dihydropyrazole-2-carboxamide
SMILESCCc1ccc(NC(=O)N2CC(CCSc3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIInChI=1S/C26H26ClN3OS/c1-2-19-8-14-23(15-9-19)28-26(31)30-18-21(16-17-32-24-6-4-3-5-7-24)25(29-30)20-10-12-22(27)13-11-20/h3-15,21H,2,16-18H2,1H3,(H,28,31)
InChIKeyVOQSLNOMFQRHMM-UHFFFAOYSA-N
XLogP6.95
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.03
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-(4-ethylphenyl)-4-(2-phenylsulfanylethyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-(4-ethylphenyl)-4-(2-phenylsulfanylethyl)-3,4-dihydropyrazole-2-carboxamide (CID 14278902) is 5-(4-chlorophenyl)-N-(4-ethylphenyl)-4-(2-phenylsulfanylethyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-(4-ethylphenyl)-4-(2-phenylsulfanylethyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-(4-ethylphenyl)-4-(2-phenylsulfanylethyl)-3,4-dihydropyrazole-2-carboxamide is CCc1ccc(NC(=O)N2CC(CCSc3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-N-(4-ethylphenyl)-4-(2-phenylsulfanylethyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is VOQSLNOMFQRHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3OS/c1-2-19-8-14-23(15-9-19)28-26(31)30-18-21(16-17-32-24-6-4-3-5-7-24)25(29-30)20-10-12-22(27)13-11-20/h3-15,21H,2,16-18H2,1H3,(H,28,31).
What are the key properties of 5-(4-chlorophenyl)-N-(4-ethylphenyl)-4-(2-phenylsulfanylethyl)-3,4-dihydropyrazole-2-carboxamide?
5-(4-chlorophenyl)-N-(4-ethylphenyl)-4-(2-phenylsulfanylethyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 464.03 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-(4-ethylphenyl)-4-(2-phenylsulfanylethyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 14278902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).