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

C16H14ClN3O4 — CID 7061936

IUPAC3-(4-chlorophenyl)-6-(2-hydroxyethyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCc1[nH]n2c(=O)c(CCO)c(C(=O)O)nc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3O4/c1-8-12(9-2-4-10(17)5-3-9)14-18-13(16(23)24)11(6-7-21)15(22)20(14)19-8/h2-5,19,21H,6-7H2,1H3,(H,23,24)
InChIKeyFQMFXDCSYNQTAV-UHFFFAOYSA-N
MW347.76 g/mol
LogP1.88
Rot. Bonds4

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

3-(4-chlorophenyl)-6-(2-hydroxyethyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 7061936) has the molecular formula C16H14ClN3O4 and a molecular weight of 347.76 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-(2-hydroxyethyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-(2-hydroxyethyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID7061936
Molecular FormulaC16H14ClN3O4
Molecular Weight347.76 g/mol
Exact Mass347.07
IUPAC Name3-(4-chlorophenyl)-6-(2-hydroxyethyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCc1[nH]n2c(=O)c(CCO)c(C(=O)O)nc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3O4/c1-8-12(9-2-4-10(17)5-3-9)14-18-13(16(23)24)11(6-7-21)15(22)20(14)19-8/h2-5,19,21H,6-7H2,1H3,(H,23,24)
InChIKeyFQMFXDCSYNQTAV-UHFFFAOYSA-N
XLogP1.88
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6-(2-hydroxyethyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-6-(2-hydroxyethyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 7061936) is 3-(4-chlorophenyl)-6-(2-hydroxyethyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-6-(2-hydroxyethyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-6-(2-hydroxyethyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid is Cc1[nH]n2c(=O)c(CCO)c(C(=O)O)nc2c1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-6-(2-hydroxyethyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is FQMFXDCSYNQTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4/c1-8-12(9-2-4-10(17)5-3-9)14-18-13(16(23)24)11(6-7-21)15(22)20(14)19-8/h2-5,19,21H,6-7H2,1H3,(H,23,24).
What are the key properties of 3-(4-chlorophenyl)-6-(2-hydroxyethyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
3-(4-chlorophenyl)-6-(2-hydroxyethyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 347.76 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-(2-hydroxyethyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 7061936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).