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

C15H12ClN3O3 — CID 3372883

IUPAC6-[(3-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCc1nc2c(C(=O)O)c[nH]n2c(=O)c1Cc1cccc(Cl)c1
InChIInChI=1S/C15H12ClN3O3/c1-8-11(6-9-3-2-4-10(16)5-9)14(20)19-13(18-8)12(7-17-19)15(21)22/h2-5,7,17H,6H2,1H3,(H,21,22)
InChIKeyOVDKLBHAXYGXKR-UHFFFAOYSA-N
MW317.73 g/mol
LogP2.27
Rot. Bonds3

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

6-[(3-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 3372883) has the molecular formula C15H12ClN3O3 and a molecular weight of 317.73 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID3372883
Molecular FormulaC15H12ClN3O3
Molecular Weight317.73 g/mol
Exact Mass317.06
IUPAC Name6-[(3-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCc1nc2c(C(=O)O)c[nH]n2c(=O)c1Cc1cccc(Cl)c1
InChIInChI=1S/C15H12ClN3O3/c1-8-11(6-9-3-2-4-10(16)5-9)14(20)19-13(18-8)12(7-17-19)15(21)22/h2-5,7,17H,6H2,1H3,(H,21,22)
InChIKeyOVDKLBHAXYGXKR-UHFFFAOYSA-N
XLogP2.27
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 6-[(3-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 3372883) is 6-[(3-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 6-[(3-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 6-[(3-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is Cc1nc2c(C(=O)O)c[nH]n2c(=O)c1Cc1cccc(Cl)c1.
What is the InChIKey of 6-[(3-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is OVDKLBHAXYGXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3/c1-8-11(6-9-3-2-4-10(16)5-9)14(20)19-13(18-8)12(7-17-19)15(21)22/h2-5,7,17H,6H2,1H3,(H,21,22).
What are the key properties of 6-[(3-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
6-[(3-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 317.73 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 3372883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).