N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide

C22H19BrClN5O2 — CID 19394755

About N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide

N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19394755) has the molecular formula C22H19BrClN5O2 and a molecular weight of 500.78 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19394755
• Molecular Formula: C22H19BrClN5O2
• Molecular Weight: 500.78 g/mol
• Exact Mass: 499.04
• IUPAC Name: N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
• SMILES: Cc1ccc(Cn2cc(Br)c(NC(=O)c3ccnn3COc3ccc(Cl)cc3)n2)cc1
• InChI: InChI=1S/C22H19BrClN5O2/c1-15-2-4-16(5-3-15)12-28-13-19(23)21(27-28)26-22(30)20-10-11-25-29(20)14-31-18-8-6-17(24)7-9-18/h2-11,13H,12,14H2,1H3,(H,26,27,30)
• InChIKey: NLSWVJOKVUHXMI-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.78
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide (CID 19394755) is N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide is Cc1ccc(Cn2cc(Br)c(NC(=O)c3ccnn3COc3ccc(Cl)cc3)n2)cc1.

What is the InChIKey of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide?

The InChIKey is NLSWVJOKVUHXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrClN5O2/c1-15-2-4-16(5-3-15)12-28-13-19(23)21(27-28)26-22(30)20-10-11-25-29(20)14-31-18-8-6-17(24)7-9-18/h2-11,13H,12,14H2,1H3,(H,26,27,30).

What are the key properties of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide?

N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 500.78 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19394755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).