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

C21H16BrClFN5O2 — CID 19392663

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

N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19392663) has the molecular formula C21H16BrClFN5O2 and a molecular weight of 504.75 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19392663
• Molecular Formula: C21H16BrClFN5O2
• Molecular Weight: 504.75 g/mol
• Exact Mass: 503.02
• IUPAC Name: N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1nn(Cc2ccc(F)cc2)cc1Br)c1ccn(COc2cccc(Cl)c2)n1
• InChI: InChI=1S/C21H16BrClFN5O2/c22-18-12-29(11-14-4-6-16(24)7-5-14)27-20(18)25-21(30)19-8-9-28(26-19)13-31-17-3-1-2-15(23)10-17/h1-10,12H,11,13H2,(H,25,27,30)
• InChIKey: HUSLKSCYPSXQJH-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.75
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide (CID 19392663) is N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide.

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

The canonical SMILES for N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide is O=C(Nc1nn(Cc2ccc(F)cc2)cc1Br)c1ccn(COc2cccc(Cl)c2)n1.

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

The InChIKey is HUSLKSCYPSXQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClFN5O2/c22-18-12-29(11-14-4-6-16(24)7-5-14)27-20(18)25-21(30)19-8-9-28(26-19)13-31-17-3-1-2-15(23)10-17/h1-10,12H,11,13H2,(H,25,27,30).

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

N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 504.75 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19392663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).