N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide

C17H15BrClF2N5O — CID 19519461

About N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide (PubChem CID 19519461) has the molecular formula C17H15BrClF2N5O and a molecular weight of 458.69 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
• PubChem CID: 19519461
• Molecular Formula: C17H15BrClF2N5O
• Molecular Weight: 458.69 g/mol
• Exact Mass: 457.01
• IUPAC Name: N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
• SMILES: Cc1cc(C(F)F)nn1CC(=O)Nc1nn(Cc2ccccc2Cl)cc1Br
• InChI: InChI=1S/C17H15BrClF2N5O/c1-10-6-14(16(20)21)23-26(10)9-15(27)22-17-12(18)8-25(24-17)7-11-4-2-3-5-13(11)19/h2-6,8,16H,7,9H2,1H3,(H,22,24,27)
• InChIKey: FIUATRRRBFTZBN-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 64.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.69
LogP ≤ 5	4.43
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]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide?

The IUPAC name of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide (CID 19519461) is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide.

What is the SMILES notation for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide?

The canonical SMILES for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide is Cc1cc(C(F)F)nn1CC(=O)Nc1nn(Cc2ccccc2Cl)cc1Br.

What is the InChIKey of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide?

The InChIKey is FIUATRRRBFTZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClF2N5O/c1-10-6-14(16(20)21)23-26(10)9-15(27)22-17-12(18)8-25(24-17)7-11-4-2-3-5-13(11)19/h2-6,8,16H,7,9H2,1H3,(H,22,24,27).

What are the key properties of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide?

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide has a molecular weight of 458.69 g/mol, XLogP of 4.43, 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]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide is sourced from PubChem (CID 19519461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).