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

C23H18BrCl2N3O3 — CID 19287109

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

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carboxamide (PubChem CID 19287109) has the molecular formula C23H18BrCl2N3O3 and a molecular weight of 535.23 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19287109
• Molecular Formula: C23H18BrCl2N3O3
• Molecular Weight: 535.23 g/mol
• Exact Mass: 532.99
• IUPAC Name: N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1cccc(Cl)c1OCc1ccc(C(=O)Nc2nn(Cc3ccccc3Cl)cc2Br)o1
• InChI: InChI=1S/C23H18BrCl2N3O3/c1-14-5-4-8-19(26)21(14)31-13-16-9-10-20(32-16)23(30)27-22-17(24)12-29(28-22)11-15-6-2-3-7-18(15)25/h2-10,12H,11,13H2,1H3,(H,27,28,30)
• InChIKey: OQUQEKHLSBETPX-UHFFFAOYSA-N
• XLogP: 6.73
• 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	535.23
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carboxamide (CID 19287109) is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carboxamide is Cc1cccc(Cl)c1OCc1ccc(C(=O)Nc2nn(Cc3ccccc3Cl)cc2Br)o1.

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

The InChIKey is OQUQEKHLSBETPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrCl2N3O3/c1-14-5-4-8-19(26)21(14)31-13-16-9-10-20(32-16)23(30)27-22-17(24)12-29(28-22)11-15-6-2-3-7-18(15)25/h2-10,12H,11,13H2,1H3,(H,27,28,30).

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

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carboxamide has a molecular weight of 535.23 g/mol, XLogP of 6.73, 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-chlorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19287109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).