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

C13H13ClN2O2 — CID 114024744

IUPAC4-chloro-3-(1-ethyl-3-methylpyrazol-4-yl)benzoic acid
SMILESCCn1cc(-c2cc(C(=O)O)ccc2Cl)c(C)n1
InChIInChI=1S/C13H13ClN2O2/c1-3-16-7-11(8(2)15-16)10-6-9(13(17)18)4-5-12(10)14/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyBSXGKIHAAJLKAQ-UHFFFAOYSA-N
MW264.71 g/mol
LogP3.23
Rot. Bonds3

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

4-chloro-3-(1-ethyl-3-methylpyrazol-4-yl)benzoic acid (PubChem CID 114024744) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 4-chloro-3-(1-ethyl-3-methylpyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(1-ethyl-3-methylpyrazol-4-yl)benzoic acid
PubChem CID114024744
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name4-chloro-3-(1-ethyl-3-methylpyrazol-4-yl)benzoic acid
SMILESCCn1cc(-c2cc(C(=O)O)ccc2Cl)c(C)n1
InChIInChI=1S/C13H13ClN2O2/c1-3-16-7-11(8(2)15-16)10-6-9(13(17)18)4-5-12(10)14/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyBSXGKIHAAJLKAQ-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(1-ethyl-3-methylpyrazol-4-yl)benzoic acid?
The IUPAC name of 4-chloro-3-(1-ethyl-3-methylpyrazol-4-yl)benzoic acid (CID 114024744) is 4-chloro-3-(1-ethyl-3-methylpyrazol-4-yl)benzoic acid.
What is the SMILES notation for 4-chloro-3-(1-ethyl-3-methylpyrazol-4-yl)benzoic acid?
The canonical SMILES for 4-chloro-3-(1-ethyl-3-methylpyrazol-4-yl)benzoic acid is CCn1cc(-c2cc(C(=O)O)ccc2Cl)c(C)n1.
What is the InChIKey of 4-chloro-3-(1-ethyl-3-methylpyrazol-4-yl)benzoic acid?
The InChIKey is BSXGKIHAAJLKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-3-16-7-11(8(2)15-16)10-6-9(13(17)18)4-5-12(10)14/h4-7H,3H2,1-2H3,(H,17,18).
What are the key properties of 4-chloro-3-(1-ethyl-3-methylpyrazol-4-yl)benzoic acid?
4-chloro-3-(1-ethyl-3-methylpyrazol-4-yl)benzoic acid has a molecular weight of 264.71 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1-ethyl-3-methylpyrazol-4-yl)benzoic acid is sourced from PubChem (CID 114024744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).