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

C22H16BrClFN3O3 — CID 19347185

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

N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19347185) has the molecular formula C22H16BrClFN3O3 and a molecular weight of 504.74 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19347185
• Molecular Formula: C22H16BrClFN3O3
• Molecular Weight: 504.74 g/mol
• Exact Mass: 503.00
• IUPAC Name: N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide
• SMILES: O=C(Nc1nn(Cc2ccc(F)cc2)cc1Br)c1ccc(COc2ccccc2Cl)o1
• InChI: InChI=1S/C22H16BrClFN3O3/c23-17-12-28(11-14-5-7-15(25)8-6-14)27-21(17)26-22(29)20-10-9-16(31-20)13-30-19-4-2-1-3-18(19)24/h1-10,12H,11,13H2,(H,26,27,29)
• InChIKey: SIRHTZTUGLDKJG-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.74
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide (CID 19347185) is N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide is O=C(Nc1nn(Cc2ccc(F)cc2)cc1Br)c1ccc(COc2ccccc2Cl)o1.

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

The InChIKey is SIRHTZTUGLDKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrClFN3O3/c23-17-12-28(11-14-5-7-15(25)8-6-14)27-21(17)26-22(29)20-10-9-16(31-20)13-30-19-4-2-1-3-18(19)24/h1-10,12H,11,13H2,(H,26,27,29).

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

N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 504.74 g/mol, XLogP of 5.91, 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-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19347185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).