N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide

C20H18BrCl2N7O — CID 19272076

About N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide (PubChem CID 19272076) has the molecular formula C20H18BrCl2N7O and a molecular weight of 523.22 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide
• PubChem CID: 19272076
• Molecular Formula: C20H18BrCl2N7O
• Molecular Weight: 523.22 g/mol
• Exact Mass: 521.01
• IUPAC Name: N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide
• SMILES: Cc1nn(Cn2ccc(C(=O)Nc3nn(Cc4ccccc4Cl)cc3Br)n2)c(C)c1Cl
• InChI: InChI=1S/C20H18BrCl2N7O/c1-12-18(23)13(2)30(25-12)11-28-8-7-17(26-28)20(31)24-19-15(21)10-29(27-19)9-14-5-3-4-6-16(14)22/h3-8,10H,9,11H2,1-2H3,(H,24,27,31)
• InChIKey: YGPRONPXTVTIOR-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 82.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.22
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide (CID 19272076) is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide is Cc1nn(Cn2ccc(C(=O)Nc3nn(Cc4ccccc4Cl)cc3Br)n2)c(C)c1Cl.

What is the InChIKey of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide?

The InChIKey is YGPRONPXTVTIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrCl2N7O/c1-12-18(23)13(2)30(25-12)11-28-8-7-17(26-28)20(31)24-19-15(21)10-29(27-19)9-14-5-3-4-6-16(14)22/h3-8,10H,9,11H2,1-2H3,(H,24,27,31).

What are the key properties of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide?

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 523.22 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19272076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).