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

C23H20BrCl2N5O — CID 19287124

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

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide (PubChem CID 19287124) has the molecular formula C23H20BrCl2N5O and a molecular weight of 533.26 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide
• PubChem CID: 19287124
• Molecular Formula: C23H20BrCl2N5O
• Molecular Weight: 533.26 g/mol
• Exact Mass: 531.02
• IUPAC Name: N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide
• SMILES: Cc1nn(Cc2ccc(C(=O)Nc3nn(Cc4ccccc4Cl)cc3Br)cc2)c(C)c1Cl
• InChI: InChI=1S/C23H20BrCl2N5O/c1-14-21(26)15(2)31(28-14)11-16-7-9-17(10-8-16)23(32)27-22-19(24)13-30(29-22)12-18-5-3-4-6-20(18)25/h3-10,13H,11-12H2,1-2H3,(H,27,29,32)
• InChIKey: BRUGDPSVIDPKGJ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 64.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.26
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide (CID 19287124) is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide.

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

The canonical SMILES for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide is Cc1nn(Cc2ccc(C(=O)Nc3nn(Cc4ccccc4Cl)cc3Br)cc2)c(C)c1Cl.

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

The InChIKey is BRUGDPSVIDPKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrCl2N5O/c1-14-21(26)15(2)31(28-14)11-16-7-9-17(10-8-16)23(32)27-22-19(24)13-30(29-22)12-18-5-3-4-6-20(18)25/h3-10,13H,11-12H2,1-2H3,(H,27,29,32).

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

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide has a molecular weight of 533.26 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 19287124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).