4-benzyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylic acid

C14H11N3O3 — CID 123608382

IUPAC4-benzyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccccc2)c2ccnn2c1=O
InChIInChI=1S/C14H11N3O3/c18-13-11(14(19)20)9-16(12-6-7-15-17(12)13)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,19,20)
InChIKeyJUMHGNCNGAOZIU-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.24
Rot. Bonds3

About 4-benzyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylic acid

4-benzyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 123608382) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 4-benzyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID123608382
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name4-benzyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccccc2)c2ccnn2c1=O
InChIInChI=1S/C14H11N3O3/c18-13-11(14(19)20)9-16(12-6-7-15-17(12)13)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,19,20)
InChIKeyJUMHGNCNGAOZIU-UHFFFAOYSA-N
XLogP1.24
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-benzyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 123608382) is 4-benzyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-benzyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-benzyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylic acid is O=C(O)c1cn(Cc2ccccc2)c2ccnn2c1=O.
What is the InChIKey of 4-benzyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is JUMHGNCNGAOZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c18-13-11(14(19)20)9-16(12-6-7-15-17(12)13)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,19,20).
What are the key properties of 4-benzyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
4-benzyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 269.26 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 123608382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).