1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide

C23H21BrClN5O2 — CID 19274397

About 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide

1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide (PubChem CID 19274397) has the molecular formula C23H21BrClN5O2 and a molecular weight of 514.81 g/mol. Its IUPAC name is 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
• PubChem CID: 19274397
• Molecular Formula: C23H21BrClN5O2
• Molecular Weight: 514.81 g/mol
• Exact Mass: 513.06
• IUPAC Name: 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
• SMILES: Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccn(COc2ccc(Cl)cc2Br)n1
• InChI: InChI=1S/C23H21BrClN5O2/c1-15-19(16(2)30(27-15)18-6-4-3-5-7-18)13-26-23(31)21-10-11-29(28-21)14-32-22-9-8-17(25)12-20(22)24/h3-12H,13-14H2,1-2H3,(H,26,31)
• InChIKey: FCNOZBSYMGZHLI-UHFFFAOYSA-N
• XLogP: 5.07
• 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	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide (CID 19274397) is 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide?

The canonical SMILES for 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide is Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccn(COc2ccc(Cl)cc2Br)n1.

What is the InChIKey of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide?

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

What are the key properties of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide?

1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 514.81 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19274397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).