6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C14H10ClN3O3 — CID 53338873

IUPAC6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1c[nH]n2c(=O)c(Cc3ccccc3)c(Cl)nc12
InChIInChI=1S/C14H10ClN3O3/c15-11-9(6-8-4-2-1-3-5-8)13(19)18-12(17-11)10(7-16-18)14(20)21/h1-5,7,16H,6H2,(H,20,21)
InChIKeyFYROCJHJRRSDSW-UHFFFAOYSA-N
MW303.71 g/mol
LogP1.97
Rot. Bonds3

About 6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 53338873) has the molecular formula C14H10ClN3O3 and a molecular weight of 303.71 g/mol. Its IUPAC name is 6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID53338873
Molecular FormulaC14H10ClN3O3
Molecular Weight303.71 g/mol
Exact Mass303.04
IUPAC Name6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1c[nH]n2c(=O)c(Cc3ccccc3)c(Cl)nc12
InChIInChI=1S/C14H10ClN3O3/c15-11-9(6-8-4-2-1-3-5-8)13(19)18-12(17-11)10(7-16-18)14(20)21/h1-5,7,16H,6H2,(H,20,21)
InChIKeyFYROCJHJRRSDSW-UHFFFAOYSA-N
XLogP1.97
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.71
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 53338873) is 6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is O=C(O)c1c[nH]n2c(=O)c(Cc3ccccc3)c(Cl)nc12.
What is the InChIKey of 6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is FYROCJHJRRSDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O3/c15-11-9(6-8-4-2-1-3-5-8)13(19)18-12(17-11)10(7-16-18)14(20)21/h1-5,7,16H,6H2,(H,20,21).
What are the key properties of 6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 303.71 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 53338873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).