3-[3-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid

C16H14ClN3O3 — CID 82274150

About 3-[3-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid

3-[3-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid (PubChem CID 82274150) has the molecular formula C16H14ClN3O3 and a molecular weight of 331.76 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
• PubChem CID: 82274150
• Molecular Formula: C16H14ClN3O3
• Molecular Weight: 331.76 g/mol
• Exact Mass: 331.07
• IUPAC Name: 3-[3-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
• SMILES: Cc1nc2c(-c3ccc(Cl)cc3)c[nH]n2c(=O)c1CCC(=O)O
• InChI: InChI=1S/C16H14ClN3O3/c1-9-12(6-7-14(21)22)16(23)20-15(19-9)13(8-18-20)10-2-4-11(17)5-3-10/h2-5,8,18H,6-7H2,1H3,(H,21,22)
• InChIKey: MITOTKOZUFEGJZ-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.76
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid?

The IUPAC name of 3-[3-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid (CID 82274150) is 3-[3-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid.

What is the SMILES notation for 3-[3-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid?

The canonical SMILES for 3-[3-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid is Cc1nc2c(-c3ccc(Cl)cc3)c[nH]n2c(=O)c1CCC(=O)O.

What is the InChIKey of 3-[3-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid?

The InChIKey is MITOTKOZUFEGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3/c1-9-12(6-7-14(21)22)16(23)20-15(19-9)13(8-18-20)10-2-4-11(17)5-3-10/h2-5,8,18H,6-7H2,1H3,(H,21,22).

What are the key properties of 3-[3-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid?

3-[3-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid has a molecular weight of 331.76 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid is sourced from PubChem (CID 82274150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).