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

C22H19BrClN5O2 — CID 19274518

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

1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide (PubChem CID 19274518) has the molecular formula C22H19BrClN5O2 and a molecular weight of 500.78 g/mol. Its IUPAC name is 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
• PubChem CID: 19274518
• Molecular Formula: C22H19BrClN5O2
• Molecular Weight: 500.78 g/mol
• Exact Mass: 499.04
• IUPAC Name: 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
• SMILES: Cc1cccc(Cn2cc(NC(=O)c3ccn(COc4ccc(Cl)cc4Br)n3)cn2)c1
• InChI: InChI=1S/C22H19BrClN5O2/c1-15-3-2-4-16(9-15)12-29-13-18(11-25-29)26-22(30)20-7-8-28(27-20)14-31-21-6-5-17(24)10-19(21)23/h2-11,13H,12,14H2,1H3,(H,26,30)
• InChIKey: ACYRKDZHMFQTOP-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 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide (CID 19274518) is 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide.

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

The canonical SMILES for 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide is Cc1cccc(Cn2cc(NC(=O)c3ccn(COc4ccc(Cl)cc4Br)n3)cn2)c1.

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

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

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

1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]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 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19274518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).