N-(2-anilino-2-oxo-1-phenylethyl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

C27H25ClN4O2 — CID 55726532

About N-(2-anilino-2-oxo-1-phenylethyl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

N-(2-anilino-2-oxo-1-phenylethyl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (PubChem CID 55726532) has the molecular formula C27H25ClN4O2 and a molecular weight of 472.98 g/mol. Its IUPAC name is N-(2-anilino-2-oxo-1-phenylethyl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(2-anilino-2-oxo-1-phenylethyl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
• PubChem CID: 55726532
• Molecular Formula: C27H25ClN4O2
• Molecular Weight: 472.98 g/mol
• Exact Mass: 472.17
• IUPAC Name: N-(2-anilino-2-oxo-1-phenylethyl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
• SMILES: Cc1ccc(Cn2nc(C)c(C(=O)NC(C(=O)Nc3ccccc3)c3ccccc3)c2Cl)cc1
• InChI: InChI=1S/C27H25ClN4O2/c1-18-13-15-20(16-14-18)17-32-25(28)23(19(2)31-32)26(33)30-24(21-9-5-3-6-10-21)27(34)29-22-11-7-4-8-12-22/h3-16,24H,17H2,1-2H3,(H,29,34)(H,30,33)
• InChIKey: RFOHXWVPMTWEQT-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.98
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(2-anilino-2-oxo-1-phenylethyl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?

The IUPAC name of N-(2-anilino-2-oxo-1-phenylethyl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (CID 55726532) is N-(2-anilino-2-oxo-1-phenylethyl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.

What is the SMILES notation for N-(2-anilino-2-oxo-1-phenylethyl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?

The canonical SMILES for N-(2-anilino-2-oxo-1-phenylethyl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is Cc1ccc(Cn2nc(C)c(C(=O)NC(C(=O)Nc3ccccc3)c3ccccc3)c2Cl)cc1.

What is the InChIKey of N-(2-anilino-2-oxo-1-phenylethyl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?

The InChIKey is RFOHXWVPMTWEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O2/c1-18-13-15-20(16-14-18)17-32-25(28)23(19(2)31-32)26(33)30-24(21-9-5-3-6-10-21)27(34)29-22-11-7-4-8-12-22/h3-16,24H,17H2,1-2H3,(H,29,34)(H,30,33).

What are the key properties of N-(2-anilino-2-oxo-1-phenylethyl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?

N-(2-anilino-2-oxo-1-phenylethyl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 472.98 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-anilino-2-oxo-1-phenylethyl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55726532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).