5-(4-chlorophenyl)-4-methyl-N-(4-methylthiophen-2-yl)-4-phenyl-3H-pyrazole-2-carboxamide

C22H20ClN3OS — CID 19852174

IUPAC5-(4-chlorophenyl)-4-methyl-N-(4-methylthiophen-2-yl)-4-phenyl-3H-pyrazole-2-carboxamide
SMILESCc1csc(NC(=O)N2CC(C)(c3ccccc3)C(c3ccc(Cl)cc3)=N2)c1
InChIInChI=1S/C22H20ClN3OS/c1-15-12-19(28-13-15)24-21(27)26-14-22(2,17-6-4-3-5-7-17)20(25-26)16-8-10-18(23)11-9-16/h3-13H,14H2,1-2H3,(H,24,27)
InChIKeyRDJBHXSRRALMBD-UHFFFAOYSA-N
MW409.94 g/mol
LogP5.92
Rot. Bonds3

About 5-(4-chlorophenyl)-4-methyl-N-(4-methylthiophen-2-yl)-4-phenyl-3H-pyrazole-2-carboxamide

5-(4-chlorophenyl)-4-methyl-N-(4-methylthiophen-2-yl)-4-phenyl-3H-pyrazole-2-carboxamide (PubChem CID 19852174) has the molecular formula C22H20ClN3OS and a molecular weight of 409.94 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-methyl-N-(4-methylthiophen-2-yl)-4-phenyl-3H-pyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-methyl-N-(4-methylthiophen-2-yl)-4-phenyl-3H-pyrazole-2-carboxamide
PubChem CID19852174
Molecular FormulaC22H20ClN3OS
Molecular Weight409.94 g/mol
Exact Mass409.10
IUPAC Name5-(4-chlorophenyl)-4-methyl-N-(4-methylthiophen-2-yl)-4-phenyl-3H-pyrazole-2-carboxamide
SMILESCc1csc(NC(=O)N2CC(C)(c3ccccc3)C(c3ccc(Cl)cc3)=N2)c1
InChIInChI=1S/C22H20ClN3OS/c1-15-12-19(28-13-15)24-21(27)26-14-22(2,17-6-4-3-5-7-17)20(25-26)16-8-10-18(23)11-9-16/h3-13H,14H2,1-2H3,(H,24,27)
InChIKeyRDJBHXSRRALMBD-UHFFFAOYSA-N
XLogP5.92
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.94
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-methyl-N-(4-methylthiophen-2-yl)-4-phenyl-3H-pyrazole-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-4-methyl-N-(4-methylthiophen-2-yl)-4-phenyl-3H-pyrazole-2-carboxamide (CID 19852174) is 5-(4-chlorophenyl)-4-methyl-N-(4-methylthiophen-2-yl)-4-phenyl-3H-pyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-4-methyl-N-(4-methylthiophen-2-yl)-4-phenyl-3H-pyrazole-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-4-methyl-N-(4-methylthiophen-2-yl)-4-phenyl-3H-pyrazole-2-carboxamide is Cc1csc(NC(=O)N2CC(C)(c3ccccc3)C(c3ccc(Cl)cc3)=N2)c1.
What is the InChIKey of 5-(4-chlorophenyl)-4-methyl-N-(4-methylthiophen-2-yl)-4-phenyl-3H-pyrazole-2-carboxamide?
The InChIKey is RDJBHXSRRALMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3OS/c1-15-12-19(28-13-15)24-21(27)26-14-22(2,17-6-4-3-5-7-17)20(25-26)16-8-10-18(23)11-9-16/h3-13H,14H2,1-2H3,(H,24,27).
What are the key properties of 5-(4-chlorophenyl)-4-methyl-N-(4-methylthiophen-2-yl)-4-phenyl-3H-pyrazole-2-carboxamide?
5-(4-chlorophenyl)-4-methyl-N-(4-methylthiophen-2-yl)-4-phenyl-3H-pyrazole-2-carboxamide has a molecular weight of 409.94 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-methyl-N-(4-methylthiophen-2-yl)-4-phenyl-3H-pyrazole-2-carboxamide is sourced from PubChem (CID 19852174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).