1-benzylpyrazole-3-carboxylic acid

C11H10N2O2 — CID 22143978

IUPAC1-benzylpyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(Cc2ccccc2)n1
InChIInChI=1S/C11H10N2O2/c14-11(15)10-6-7-13(12-10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15)
InChIKeyCZPRLVUTBZKCJG-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.63
Rot. Bonds3

About 1-benzylpyrazole-3-carboxylic acid

1-benzylpyrazole-3-carboxylic acid (PubChem CID 22143978) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 1-benzylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzylpyrazole-3-carboxylic acid
PubChem CID22143978
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name1-benzylpyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(Cc2ccccc2)n1
InChIInChI=1S/C11H10N2O2/c14-11(15)10-6-7-13(12-10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15)
InChIKeyCZPRLVUTBZKCJG-UHFFFAOYSA-N
XLogP1.63
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzylpyrazole-3-carboxylic acid?
The IUPAC name of 1-benzylpyrazole-3-carboxylic acid (CID 22143978) is 1-benzylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-benzylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-benzylpyrazole-3-carboxylic acid is O=C(O)c1ccn(Cc2ccccc2)n1.
What is the InChIKey of 1-benzylpyrazole-3-carboxylic acid?
The InChIKey is CZPRLVUTBZKCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c14-11(15)10-6-7-13(12-10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15).
What are the key properties of 1-benzylpyrazole-3-carboxylic acid?
1-benzylpyrazole-3-carboxylic acid has a molecular weight of 202.21 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyrazole-3-carboxylic acid is sourced from PubChem (CID 22143978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).