N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide

C22H15BrCl2FN3O3 — CID 19287258

About N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide

N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19287258) has the molecular formula C22H15BrCl2FN3O3 and a molecular weight of 539.19 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19287258
• Molecular Formula: C22H15BrCl2FN3O3
• Molecular Weight: 539.19 g/mol
• Exact Mass: 536.97
• IUPAC Name: N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide
• SMILES: O=C(Nc1nn(Cc2c(F)cccc2Cl)cc1Br)c1ccc(COc2ccccc2Cl)o1
• InChI: InChI=1S/C22H15BrCl2FN3O3/c23-15-11-29(10-14-16(24)5-3-6-18(14)26)28-21(15)27-22(30)20-9-8-13(32-20)12-31-19-7-2-1-4-17(19)25/h1-9,11H,10,12H2,(H,27,28,30)
• InChIKey: HNIRGVNLAPVPLA-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.19
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide (CID 19287258) is N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide?

The canonical SMILES for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide is O=C(Nc1nn(Cc2c(F)cccc2Cl)cc1Br)c1ccc(COc2ccccc2Cl)o1.

What is the InChIKey of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide?

The InChIKey is HNIRGVNLAPVPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrCl2FN3O3/c23-15-11-29(10-14-16(24)5-3-6-18(14)26)28-21(15)27-22(30)20-9-8-13(32-20)12-31-19-7-2-1-4-17(19)25/h1-9,11H,10,12H2,(H,27,28,30).

What are the key properties of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide?

N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 539.19 g/mol, XLogP of 6.56, 7 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-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19287258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).