N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide

C23H21BrClN5O2 — CID 19280268

About N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide

N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19280268) has the molecular formula C23H21BrClN5O2 and a molecular weight of 514.81 g/mol. Its IUPAC name is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19280268
• Molecular Formula: C23H21BrClN5O2
• Molecular Weight: 514.81 g/mol
• Exact Mass: 513.06
• IUPAC Name: N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
• SMILES: Cc1nn(Cc2cccc(NC(=O)c3ccn(COc4ccc(Cl)cc4)n3)c2)c(C)c1Br
• InChI: InChI=1S/C23H21BrClN5O2/c1-15-22(24)16(2)30(27-15)13-17-4-3-5-19(12-17)26-23(31)21-10-11-29(28-21)14-32-20-8-6-18(25)7-9-20/h3-12H,13-14H2,1-2H3,(H,26,31)
• InChIKey: UKZHQEWQKLATGT-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.81
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide (CID 19280268) is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide.

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

The canonical SMILES for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide is Cc1nn(Cc2cccc(NC(=O)c3ccn(COc4ccc(Cl)cc4)n3)c2)c(C)c1Br.

What is the InChIKey of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide?

The InChIKey is UKZHQEWQKLATGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClN5O2/c1-15-22(24)16(2)30(27-15)13-17-4-3-5-19(12-17)26-23(31)21-10-11-29(28-21)14-32-20-8-6-18(25)7-9-20/h3-12H,13-14H2,1-2H3,(H,26,31).

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

N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 514.81 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19280268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).