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

C12H12N2O2 — CID 67400510

IUPAC4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid
SMILESCc1n[nH]c(C)c1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H12N2O2/c1-7-11(8(2)14-13-7)9-3-5-10(6-4-9)12(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyJYRIFOAFECWGHB-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.39
Rot. Bonds2

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

4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid (PubChem CID 67400510) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid
PubChem CID67400510
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid
SMILESCc1n[nH]c(C)c1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H12N2O2/c1-7-11(8(2)14-13-7)9-3-5-10(6-4-9)12(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyJYRIFOAFECWGHB-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 4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid?
The IUPAC name of 4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid (CID 67400510) is 4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid.
What is the SMILES notation for 4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid?
The canonical SMILES for 4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid is Cc1n[nH]c(C)c1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid?
The InChIKey is JYRIFOAFECWGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-7-11(8(2)14-13-7)9-3-5-10(6-4-9)12(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid?
4-(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 4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid is sourced from PubChem (CID 67400510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).