4-(1-ethylpyrazol-4-yl)-2,6-dimethylbenzoic acid

C14H16N2O2 — CID 172876924

IUPAC4-(1-ethylpyrazol-4-yl)-2,6-dimethylbenzoic acid
SMILESCCn1cc(-c2cc(C)c(C(=O)O)c(C)c2)cn1
InChIInChI=1S/C14H16N2O2/c1-4-16-8-12(7-15-16)11-5-9(2)13(14(17)18)10(3)6-11/h5-8H,4H2,1-3H3,(H,17,18)
InChIKeyREAJKCMERVZUSM-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.89
Rot. Bonds3

About 4-(1-ethylpyrazol-4-yl)-2,6-dimethylbenzoic acid

4-(1-ethylpyrazol-4-yl)-2,6-dimethylbenzoic acid (PubChem CID 172876924) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-(1-ethylpyrazol-4-yl)-2,6-dimethylbenzoic acid.

Molecular Properties

Compound Name4-(1-ethylpyrazol-4-yl)-2,6-dimethylbenzoic acid
PubChem CID172876924
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name4-(1-ethylpyrazol-4-yl)-2,6-dimethylbenzoic acid
SMILESCCn1cc(-c2cc(C)c(C(=O)O)c(C)c2)cn1
InChIInChI=1S/C14H16N2O2/c1-4-16-8-12(7-15-16)11-5-9(2)13(14(17)18)10(3)6-11/h5-8H,4H2,1-3H3,(H,17,18)
InChIKeyREAJKCMERVZUSM-UHFFFAOYSA-N
XLogP2.89
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-dimethyl-4-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid
CID 172876929
5-(1-ethylpyrazol-4-yl)pyridine-2-carboxylic acid
CID 62958306
4-(1-ethylpyrazol-4-yl)-2,6-dimethylpyridine
CID 121279540
2-(1-ethylpyrazol-4-yl)-5-fluoro-4-methylbenzoic acid
CID 172914074
4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-fluoro-6-methylbenzoic acid
CID 171365282
4-(1-cyclopropylsulfonylpyrazol-4-yl)-2,6-dimethylbenzoic acid
CID 172876921
6-(1-ethylpyrazol-4-yl)-1-methylindole-4-carboxylic acid
CID 171369425
5-(1-ethylpyrazol-4-yl)-1H-indole-2-carboxylic acid
CID 175663738
2-(2,2-dimethylpropyl)-5-(1-ethylpyrazol-4-yl)-3-methylpyridine
CID 141130510
4-ethyl-2-(1-ethylpyrazol-4-yl)-1,3-thiazole-5-carboxylic acid
CID 103570070
7-(1-ethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 103200540
3-(1-ethylpyrazol-4-yl)-2-fluorobenzoic acid
CID 107957133

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethylpyrazol-4-yl)-2,6-dimethylbenzoic acid?
The IUPAC name of 4-(1-ethylpyrazol-4-yl)-2,6-dimethylbenzoic acid (CID 172876924) is 4-(1-ethylpyrazol-4-yl)-2,6-dimethylbenzoic acid.
What is the SMILES notation for 4-(1-ethylpyrazol-4-yl)-2,6-dimethylbenzoic acid?
The canonical SMILES for 4-(1-ethylpyrazol-4-yl)-2,6-dimethylbenzoic acid is CCn1cc(-c2cc(C)c(C(=O)O)c(C)c2)cn1.
What is the InChIKey of 4-(1-ethylpyrazol-4-yl)-2,6-dimethylbenzoic acid?
The InChIKey is REAJKCMERVZUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-4-16-8-12(7-15-16)11-5-9(2)13(14(17)18)10(3)6-11/h5-8H,4H2,1-3H3,(H,17,18).
What are the key properties of 4-(1-ethylpyrazol-4-yl)-2,6-dimethylbenzoic acid?
4-(1-ethylpyrazol-4-yl)-2,6-dimethylbenzoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylpyrazol-4-yl)-2,6-dimethylbenzoic acid is sourced from PubChem (CID 172876924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).