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

C22H22BrN5O2 — CID 95744472

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

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2-phenylethyl)pyrazol-4-yl]furan-2-carboxamide (PubChem CID 95744472) has the molecular formula C22H22BrN5O2 and a molecular weight of 468.36 g/mol. Its IUPAC name is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2-phenylethyl)pyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2-phenylethyl)pyrazol-4-yl]furan-2-carboxamide
• PubChem CID: 95744472
• Molecular Formula: C22H22BrN5O2
• Molecular Weight: 468.36 g/mol
• Exact Mass: 467.10
• IUPAC Name: 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2-phenylethyl)pyrazol-4-yl]furan-2-carboxamide
• SMILES: Cc1nn(Cc2ccc(C(=O)Nc3cnn(CCc4ccccc4)c3)o2)c(C)c1Br
• InChI: InChI=1S/C22H22BrN5O2/c1-15-21(23)16(2)28(26-15)14-19-8-9-20(30-19)22(29)25-18-12-24-27(13-18)11-10-17-6-4-3-5-7-17/h3-9,12-13H,10-11,14H2,1-2H3,(H,25,29)
• InChIKey: NJVRWTOBFXKNKY-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.36
LogP ≤ 5	4.60
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-[1-(2-phenylethyl)pyrazol-4-yl]furan-2-carboxamide?

The IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2-phenylethyl)pyrazol-4-yl]furan-2-carboxamide (CID 95744472) is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2-phenylethyl)pyrazol-4-yl]furan-2-carboxamide.

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

The canonical SMILES for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2-phenylethyl)pyrazol-4-yl]furan-2-carboxamide is Cc1nn(Cc2ccc(C(=O)Nc3cnn(CCc4ccccc4)c3)o2)c(C)c1Br.

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

The InChIKey is NJVRWTOBFXKNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O2/c1-15-21(23)16(2)28(26-15)14-19-8-9-20(30-19)22(29)25-18-12-24-27(13-18)11-10-17-6-4-3-5-7-17/h3-9,12-13H,10-11,14H2,1-2H3,(H,25,29).

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

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2-phenylethyl)pyrazol-4-yl]furan-2-carboxamide has a molecular weight of 468.36 g/mol, XLogP of 4.60, 7 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-[1-(2-phenylethyl)pyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 95744472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).