5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide

C21H17BrN6O2 — CID 19454931

About 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide (PubChem CID 19454931) has the molecular formula C21H17BrN6O2 and a molecular weight of 465.31 g/mol. Its IUPAC name is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide
• PubChem CID: 19454931
• Molecular Formula: C21H17BrN6O2
• Molecular Weight: 465.31 g/mol
• Exact Mass: 464.06
• IUPAC Name: 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide
• SMILES: Cc1nn(Cc2ccc(C(=O)Nc3c(C#N)cnn3-c3ccccc3)o2)c(C)c1Br
• InChI: InChI=1S/C21H17BrN6O2/c1-13-19(22)14(2)27(26-13)12-17-8-9-18(30-17)21(29)25-20-15(10-23)11-24-28(20)16-6-4-3-5-7-16/h3-9,11H,12H2,1-2H3,(H,25,29)
• InChIKey: MJSOOKWARHBHEJ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 101.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.31
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide (CID 19454931) is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide.

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

The canonical SMILES for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide is Cc1nn(Cc2ccc(C(=O)Nc3c(C#N)cnn3-c3ccccc3)o2)c(C)c1Br.

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

The InChIKey is MJSOOKWARHBHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN6O2/c1-13-19(22)14(2)27(26-13)12-17-8-9-18(30-17)21(29)25-20-15(10-23)11-24-28(20)16-6-4-3-5-7-16/h3-9,11H,12H2,1-2H3,(H,25,29).

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

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide has a molecular weight of 465.31 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide is sourced from PubChem (CID 19454931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).