3-chloro-5-(3-ethyl-1-methylpyrazol-4-yl)benzoic acid

C13H13ClN2O2 — CID 107957714

IUPAC3-chloro-5-(3-ethyl-1-methylpyrazol-4-yl)benzoic acid
SMILESCCc1nn(C)cc1-c1cc(Cl)cc(C(=O)O)c1
InChIInChI=1S/C13H13ClN2O2/c1-3-12-11(7-16(2)15-12)8-4-9(13(17)18)6-10(14)5-8/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyJZYTUMJDYGGGLS-UHFFFAOYSA-N
MW264.71 g/mol
LogP3.00
Rot. Bonds3

About 3-chloro-5-(3-ethyl-1-methylpyrazol-4-yl)benzoic acid

3-chloro-5-(3-ethyl-1-methylpyrazol-4-yl)benzoic acid (PubChem CID 107957714) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 3-chloro-5-(3-ethyl-1-methylpyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name3-chloro-5-(3-ethyl-1-methylpyrazol-4-yl)benzoic acid
PubChem CID107957714
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name3-chloro-5-(3-ethyl-1-methylpyrazol-4-yl)benzoic acid
SMILESCCc1nn(C)cc1-c1cc(Cl)cc(C(=O)O)c1
InChIInChI=1S/C13H13ClN2O2/c1-3-12-11(7-16(2)15-12)8-4-9(13(17)18)6-10(14)5-8/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyJZYTUMJDYGGGLS-UHFFFAOYSA-N
XLogP3.00
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-5-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]benzoic acid
CID 102810278
4-(3-ethyl-1-methylpyrazol-4-yl)-2-fluorobenzoic acid
CID 66007874
3-(3-ethyl-1-methylpyrazol-4-yl)-5-methyl-1,2-oxazole-4-carboxylic acid
CID 112671315
3-ethyl-1-methyl-4-(4-methylphenyl)pyrazole
CID 70791517
3-(3-ethyl-1-methylpyrazol-4-yl)thiophene-2-carboxylic acid
CID 66009716
4-ethyl-2-(3-ethyl-1-methylpyrazol-4-yl)-1,3-oxazole-5-carboxylic acid
CID 102811496
4-fluoro-3-(1-methyl-3-propylpyrazol-4-yl)benzoic acid
CID 114020659
3-(hydroxymethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzoic acid
CID 146456997
1-(3-ethyl-1-methylpyrazol-4-yl)-6-oxopyridine-3-carboxylic acid
CID 107464583
3-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid
CID 115991762
3-chloro-5-(2,4-dichlorophenyl)benzoic acid
CID 53227684
2-(3-ethyl-1-methylpyrazol-4-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 112670116

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3-ethyl-1-methylpyrazol-4-yl)benzoic acid?
The IUPAC name of 3-chloro-5-(3-ethyl-1-methylpyrazol-4-yl)benzoic acid (CID 107957714) is 3-chloro-5-(3-ethyl-1-methylpyrazol-4-yl)benzoic acid.
What is the SMILES notation for 3-chloro-5-(3-ethyl-1-methylpyrazol-4-yl)benzoic acid?
The canonical SMILES for 3-chloro-5-(3-ethyl-1-methylpyrazol-4-yl)benzoic acid is CCc1nn(C)cc1-c1cc(Cl)cc(C(=O)O)c1.
What is the InChIKey of 3-chloro-5-(3-ethyl-1-methylpyrazol-4-yl)benzoic acid?
The InChIKey is JZYTUMJDYGGGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-3-12-11(7-16(2)15-12)8-4-9(13(17)18)6-10(14)5-8/h4-7H,3H2,1-2H3,(H,17,18).
What are the key properties of 3-chloro-5-(3-ethyl-1-methylpyrazol-4-yl)benzoic acid?
3-chloro-5-(3-ethyl-1-methylpyrazol-4-yl)benzoic acid has a molecular weight of 264.71 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(3-ethyl-1-methylpyrazol-4-yl)benzoic acid is sourced from PubChem (CID 107957714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).