N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide

C21H14BrCl2F2N5O2 — CID 19268753

About N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide

N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19268753) has the molecular formula C21H14BrCl2F2N5O2 and a molecular weight of 557.18 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19268753
• Molecular Formula: C21H14BrCl2F2N5O2
• Molecular Weight: 557.18 g/mol
• Exact Mass: 554.97
• IUPAC Name: N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1nn(Cc2c(F)cccc2Cl)cc1Br)c1ccn(COc2ccc(F)c(Cl)c2)n1
• InChI: InChI=1S/C21H14BrCl2F2N5O2/c22-14-10-31(9-13-15(23)2-1-3-17(13)25)29-20(14)27-21(32)19-6-7-30(28-19)11-33-12-4-5-18(26)16(24)8-12/h1-8,10H,9,11H2,(H,27,29,32)
• InChIKey: RVKBHYHNXHVZEQ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.18
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide (CID 19268753) is N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide is O=C(Nc1nn(Cc2c(F)cccc2Cl)cc1Br)c1ccn(COc2ccc(F)c(Cl)c2)n1.

What is the InChIKey of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide?

The InChIKey is RVKBHYHNXHVZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrCl2F2N5O2/c22-14-10-31(9-13-15(23)2-1-3-17(13)25)29-20(14)27-21(32)19-6-7-30(28-19)11-33-12-4-5-18(26)16(24)8-12/h1-8,10H,9,11H2,(H,27,29,32).

What are the key properties of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide?

N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 557.18 g/mol, XLogP of 5.76, 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-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19268753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).