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

C21H15BrCl2FN5O2 — CID 19274881

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

1-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide (PubChem CID 19274881) has the molecular formula C21H15BrCl2FN5O2 and a molecular weight of 539.19 g/mol. Its IUPAC name is 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
• PubChem CID: 19274881
• Molecular Formula: C21H15BrCl2FN5O2
• Molecular Weight: 539.19 g/mol
• Exact Mass: 536.98
• IUPAC Name: 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1nn(Cc2ccc(F)cc2)cc1Cl)c1ccn(COc2ccc(Br)cc2Cl)n1
• InChI: InChI=1S/C21H15BrCl2FN5O2/c22-14-3-6-19(16(23)9-14)32-12-29-8-7-18(27-29)21(31)26-20-17(24)11-30(28-20)10-13-1-4-15(25)5-2-13/h1-9,11H,10,12H2,(H,26,28,31)
• InChIKey: RBKSOTXGQBAJCM-UHFFFAOYSA-N
• XLogP: 5.63
• 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	539.19
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide (CID 19274881) is 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide.

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

The canonical SMILES for 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide is O=C(Nc1nn(Cc2ccc(F)cc2)cc1Cl)c1ccn(COc2ccc(Br)cc2Cl)n1.

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

The InChIKey is RBKSOTXGQBAJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrCl2FN5O2/c22-14-3-6-19(16(23)9-14)32-12-29-8-7-18(27-29)21(31)26-20-17(24)11-30(28-20)10-13-1-4-15(25)5-2-13/h1-9,11H,10,12H2,(H,26,28,31).

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

1-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide has a molecular weight of 539.19 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19274881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).