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

C21H18BrCl2N5O2 — CID 19454890

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

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide (PubChem CID 19454890) has the molecular formula C21H18BrCl2N5O2 and a molecular weight of 523.22 g/mol. Its IUPAC name is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
• PubChem CID: 19454890
• Molecular Formula: C21H18BrCl2N5O2
• Molecular Weight: 523.22 g/mol
• Exact Mass: 521.00
• IUPAC Name: 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
• SMILES: Cc1nn(Cc2ccc(C(=O)Nc3nn(Cc4ccc(Cl)cc4)cc3Cl)o2)c(C)c1Br
• InChI: InChI=1S/C21H18BrCl2N5O2/c1-12-19(22)13(2)29(26-12)10-16-7-8-18(31-16)21(30)25-20-17(24)11-28(27-20)9-14-3-5-15(23)6-4-14/h3-8,11H,9-10H2,1-2H3,(H,25,27,30)
• InChIKey: KGKMYRWZQXCFFJ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.22
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide (CID 19454890) is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide.

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

The canonical SMILES for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide is Cc1nn(Cc2ccc(C(=O)Nc3nn(Cc4ccc(Cl)cc4)cc3Cl)o2)c(C)c1Br.

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

The InChIKey is KGKMYRWZQXCFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrCl2N5O2/c1-12-19(22)13(2)29(26-12)10-16-7-8-18(31-16)21(30)25-20-17(24)11-28(27-20)9-14-3-5-15(23)6-4-14/h3-8,11H,9-10H2,1-2H3,(H,25,27,30).

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

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide has a molecular weight of 523.22 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide is sourced from PubChem (CID 19454890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).