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

C16H14ClN3O3 — CID 71695537

IUPAC6-[(2-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCc1nc2c(C(=O)O)c(C)[nH]n2c(=O)c1Cc1ccccc1Cl
InChIInChI=1S/C16H14ClN3O3/c1-8-11(7-10-5-3-4-6-12(10)17)15(21)20-14(18-8)13(16(22)23)9(2)19-20/h3-6,19H,7H2,1-2H3,(H,22,23)
InChIKeyHUNBGRMAZFMENQ-UHFFFAOYSA-N
MW331.76 g/mol
LogP2.58
Rot. Bonds3

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

6-[(2-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 71695537) has the molecular formula C16H14ClN3O3 and a molecular weight of 331.76 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID71695537
Molecular FormulaC16H14ClN3O3
Molecular Weight331.76 g/mol
Exact Mass331.07
IUPAC Name6-[(2-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCc1nc2c(C(=O)O)c(C)[nH]n2c(=O)c1Cc1ccccc1Cl
InChIInChI=1S/C16H14ClN3O3/c1-8-11(7-10-5-3-4-6-12(10)17)15(21)20-14(18-8)13(16(22)23)9(2)19-20/h3-6,19H,7H2,1-2H3,(H,22,23)
InChIKeyHUNBGRMAZFMENQ-UHFFFAOYSA-N
XLogP2.58
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 6-[(2-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 71695537) is 6-[(2-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 6-[(2-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 6-[(2-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)c1Cc1ccccc1Cl.
What is the InChIKey of 6-[(2-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is HUNBGRMAZFMENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3/c1-8-11(7-10-5-3-4-6-12(10)17)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-[(2-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
6-[(2-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-[(2-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 71695537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).