2-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid

C12H12N2O2 — CID 2776446

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid
SMILESCc1n[nH]c(C)c1-c1ccccc1C(=O)O
InChIInChI=1S/C12H12N2O2/c1-7-11(8(2)14-13-7)9-5-3-4-6-10(9)12(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyJNHKHFADRGJMJS-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.39
Rot. Bonds2

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid

2-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid (PubChem CID 2776446) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid
PubChem CID2776446
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid
SMILESCc1n[nH]c(C)c1-c1ccccc1C(=O)O
InChIInChI=1S/C12H12N2O2/c1-7-11(8(2)14-13-7)9-5-3-4-6-10(9)12(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyJNHKHFADRGJMJS-UHFFFAOYSA-N
XLogP2.39
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid (CID 2776446) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid is Cc1n[nH]c(C)c1-c1ccccc1C(=O)O.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid?
The InChIKey is JNHKHFADRGJMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-7-11(8(2)14-13-7)9-5-3-4-6-10(9)12(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid?
2-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid has a molecular weight of 216.24 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid is sourced from PubChem (CID 2776446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).