4-(3,5-dimethylpyrazol-1-yl)benzoic acid

C12H12N2O2 — CID 693206

IUPAC4-(3,5-dimethylpyrazol-1-yl)benzoic acid
SMILESCc1cc(C)n(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C12H12N2O2/c1-8-7-9(2)14(13-8)11-5-3-10(4-6-11)12(15)16/h3-7H,1-2H3,(H,15,16)
InChIKeyLXNGKWBJIIXNBD-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.19
Rot. Bonds2

About 4-(3,5-dimethylpyrazol-1-yl)benzoic acid

4-(3,5-dimethylpyrazol-1-yl)benzoic acid (PubChem CID 693206) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)benzoic acid
PubChem CID693206
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)benzoic acid
SMILESCc1cc(C)n(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C12H12N2O2/c1-8-7-9(2)14(13-8)11-5-3-10(4-6-11)12(15)16/h3-7H,1-2H3,(H,15,16)
InChIKeyLXNGKWBJIIXNBD-UHFFFAOYSA-N
XLogP2.19
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 459078
3-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 612274
2-chloro-5-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 807356
4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid
CID 109029
1,5-diphenyl-1H-pyrazole-3-carboxylic acid
CID 869152
3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 612275
4-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 615212
5-methyl-1,3-diphenyl-1H-pyrazole-4-carboxylic acid
CID 673680
4-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)benzoic acid
CID 891860
1-(4-fluorophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477271
ethyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate
CID 2741137
5-tert-Butyl-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 611222

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)benzoic acid?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)benzoic acid (CID 693206) is 4-(3,5-dimethylpyrazol-1-yl)benzoic acid.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)benzoic acid?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)benzoic acid is Cc1cc(C)n(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)benzoic acid?
The InChIKey is LXNGKWBJIIXNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-8-7-9(2)14(13-8)11-5-3-10(4-6-11)12(15)16/h3-7H,1-2H3,(H,15,16).
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)benzoic acid?
4-(3,5-dimethylpyrazol-1-yl)benzoic acid has a molecular weight of 216.24 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 693206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).