3-pyrazol-1-ylbenzoic acid

C10H8N2O2 — CID 2795546

IUPAC3-pyrazol-1-ylbenzoic acid
SMILESO=C(O)c1cccc(-n2cccn2)c1
InChIInChI=1S/C10H8N2O2/c13-10(14)8-3-1-4-9(7-8)12-6-2-5-11-12/h1-7H,(H,13,14)
InChIKeyKLMWJDGRIJPPSS-UHFFFAOYSA-N
MW188.19 g/mol
LogP1.57
Rot. Bonds2

About 3-pyrazol-1-ylbenzoic acid

3-pyrazol-1-ylbenzoic acid (PubChem CID 2795546) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is 3-pyrazol-1-ylbenzoic acid.

Molecular Properties

Compound Name3-pyrazol-1-ylbenzoic acid
PubChem CID2795546
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name3-pyrazol-1-ylbenzoic acid
SMILESO=C(O)c1cccc(-n2cccn2)c1
InChIInChI=1S/C10H8N2O2/c13-10(14)8-3-1-4-9(7-8)12-6-2-5-11-12/h1-7H,(H,13,14)
InChIKeyKLMWJDGRIJPPSS-UHFFFAOYSA-N
XLogP1.57
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-pyrazol-1-ylbenzoic acid?
The IUPAC name of 3-pyrazol-1-ylbenzoic acid (CID 2795546) is 3-pyrazol-1-ylbenzoic acid.
What is the SMILES notation for 3-pyrazol-1-ylbenzoic acid?
The canonical SMILES for 3-pyrazol-1-ylbenzoic acid is O=C(O)c1cccc(-n2cccn2)c1.
What is the InChIKey of 3-pyrazol-1-ylbenzoic acid?
The InChIKey is KLMWJDGRIJPPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2/c13-10(14)8-3-1-4-9(7-8)12-6-2-5-11-12/h1-7H,(H,13,14).
What are the key properties of 3-pyrazol-1-ylbenzoic acid?
3-pyrazol-1-ylbenzoic acid has a molecular weight of 188.19 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrazol-1-ylbenzoic acid is sourced from PubChem (CID 2795546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).