4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-(4-methylphenyl)ethyl]-1H-pyrazole-5-carboxamide

C20H18BrClN4O2 — CID 59773566

About 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-(4-methylphenyl)ethyl]-1H-pyrazole-5-carboxamide

4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-(4-methylphenyl)ethyl]-1H-pyrazole-5-carboxamide (PubChem CID 59773566) has the molecular formula C20H18BrClN4O2 and a molecular weight of 461.75 g/mol. Its IUPAC name is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-(4-methylphenyl)ethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-(4-methylphenyl)ethyl]-1H-pyrazole-5-carboxamide
• PubChem CID: 59773566
• Molecular Formula: C20H18BrClN4O2
• Molecular Weight: 461.75 g/mol
• Exact Mass: 460.03
• IUPAC Name: 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-(4-methylphenyl)ethyl]-1H-pyrazole-5-carboxamide
• SMILES: Cc1ccc([C@@H](C)NC(=O)c2[nH]nc(NC(=O)c3ccccc3Cl)c2Br)cc1
• InChI: InChI=1S/C20H18BrClN4O2/c1-11-7-9-13(10-8-11)12(2)23-20(28)17-16(21)18(26-25-17)24-19(27)14-5-3-4-6-15(14)22/h3-10,12H,1-2H3,(H,23,28)(H2,24,25,26,27)/t12-/m1/s1
• InChIKey: AUTBIDFDOCBVAY-GFCCVEGCSA-N
• XLogP: 4.88
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.75
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-(4-methylphenyl)ethyl]-1H-pyrazole-5-carboxamide?

The IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-(4-methylphenyl)ethyl]-1H-pyrazole-5-carboxamide (CID 59773566) is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-(4-methylphenyl)ethyl]-1H-pyrazole-5-carboxamide.

What is the SMILES notation for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-(4-methylphenyl)ethyl]-1H-pyrazole-5-carboxamide?

The canonical SMILES for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-(4-methylphenyl)ethyl]-1H-pyrazole-5-carboxamide is Cc1ccc([C@@H](C)NC(=O)c2[nH]nc(NC(=O)c3ccccc3Cl)c2Br)cc1.

What is the InChIKey of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-(4-methylphenyl)ethyl]-1H-pyrazole-5-carboxamide?

The InChIKey is AUTBIDFDOCBVAY-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18BrClN4O2/c1-11-7-9-13(10-8-11)12(2)23-20(28)17-16(21)18(26-25-17)24-19(27)14-5-3-4-6-15(14)22/h3-10,12H,1-2H3,(H,23,28)(H2,24,25,26,27)/t12-/m1/s1.

What are the key properties of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-(4-methylphenyl)ethyl]-1H-pyrazole-5-carboxamide?

4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-(4-methylphenyl)ethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 461.75 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-(4-methylphenyl)ethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 59773566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).