6-[(4-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C16H14ClN3O3 — CID 82273286

About 6-[(4-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

6-[(4-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 82273286) has the molecular formula C16H14ClN3O3 and a molecular weight of 331.76 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(4-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• PubChem CID: 82273286
• Molecular Formula: C16H14ClN3O3
• Molecular Weight: 331.76 g/mol
• Exact Mass: 331.07
• IUPAC Name: 6-[(4-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• SMILES: Cc1nc2c(C(=O)O)c(C)[nH]n2c(=O)c1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C16H14ClN3O3/c1-8-12(7-10-3-5-11(17)6-4-10)15(21)20-14(18-8)13(16(22)23)9(2)19-20/h3-6,19H,7H2,1-2H3,(H,22,23)
• InChIKey: VIEFSKSYQQUTGT-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.76
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The IUPAC name of 6-[(4-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 82273286) is 6-[(4-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The canonical SMILES for 6-[(4-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is Cc1nc2c(C(=O)O)c(C)[nH]n2c(=O)c1Cc1ccc(Cl)cc1.

What is the InChIKey of 6-[(4-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The InChIKey is VIEFSKSYQQUTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3/c1-8-12(7-10-3-5-11(17)6-4-10)15(21)20-14(18-8)13(16(22)23)9(2)19-20/h3-6,19H,7H2,1-2H3,(H,22,23).

What are the key properties of 6-[(4-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

6-[(4-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 331.76 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 82273286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).