N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide

C22H19BrClN5O2 — CID 19404050

About N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide

N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19404050) has the molecular formula C22H19BrClN5O2 and a molecular weight of 500.78 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19404050
• Molecular Formula: C22H19BrClN5O2
• Molecular Weight: 500.78 g/mol
• Exact Mass: 499.04
• IUPAC Name: N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide
• SMILES: Cc1cc(OCn2ccc(C(=O)Nc3cnn(Cc4ccc(Br)cc4)c3)n2)ccc1Cl
• InChI: InChI=1S/C22H19BrClN5O2/c1-15-10-19(6-7-20(15)24)31-14-28-9-8-21(27-28)22(30)26-18-11-25-29(13-18)12-16-2-4-17(23)5-3-16/h2-11,13H,12,14H2,1H3,(H,26,30)
• InChIKey: DKKPWXJJKDZXSE-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-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide (CID 19404050) is N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide is Cc1cc(OCn2ccc(C(=O)Nc3cnn(Cc4ccc(Br)cc4)c3)n2)ccc1Cl.

What is the InChIKey of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide?

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

What are the key properties of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide?

N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-chloro-3-methylphenoxy)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-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19404050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).