5-(5-chloro-2-ethylphenyl)-1-methylpyrazole-3-carboxylic acid

C13H13ClN2O2 — CID 117416117

IUPAC5-(5-chloro-2-ethylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCCc1ccc(Cl)cc1-c1cc(C(=O)O)nn1C
InChIInChI=1S/C13H13ClN2O2/c1-3-8-4-5-9(14)6-10(8)12-7-11(13(17)18)15-16(12)2/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeySPPVJFALLWJKNU-UHFFFAOYSA-N
MW264.71 g/mol
LogP3.00
Rot. Bonds3

About 5-(5-chloro-2-ethylphenyl)-1-methylpyrazole-3-carboxylic acid

5-(5-chloro-2-ethylphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 117416117) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 5-(5-chloro-2-ethylphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-chloro-2-ethylphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID117416117
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name5-(5-chloro-2-ethylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCCc1ccc(Cl)cc1-c1cc(C(=O)O)nn1C
InChIInChI=1S/C13H13ClN2O2/c1-3-8-4-5-9(14)6-10(8)12-7-11(13(17)18)15-16(12)2/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeySPPVJFALLWJKNU-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

5-(5-ethyl-2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 117373137
5-(5-chloro-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136992126
5-(3-chloro-5-ethyl-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117475284
5-(2-chloro-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117380089
5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136942334
5-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 62268890
5-(2-chloro-3-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117420559
ethyl 5-(5-chloro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylate
CID 118562617
5-(5-chloro-2-fluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117425068
5-(5-chloro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid
CID 115109973
5-(2-chloro-3,5-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117416122
5-(2-chloro-4-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 82304558

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-ethylphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(5-chloro-2-ethylphenyl)-1-methylpyrazole-3-carboxylic acid (CID 117416117) is 5-(5-chloro-2-ethylphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(5-chloro-2-ethylphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(5-chloro-2-ethylphenyl)-1-methylpyrazole-3-carboxylic acid is CCc1ccc(Cl)cc1-c1cc(C(=O)O)nn1C.
What is the InChIKey of 5-(5-chloro-2-ethylphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is SPPVJFALLWJKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-3-8-4-5-9(14)6-10(8)12-7-11(13(17)18)15-16(12)2/h4-7H,3H2,1-2H3,(H,17,18).
What are the key properties of 5-(5-chloro-2-ethylphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(5-chloro-2-ethylphenyl)-1-methylpyrazole-3-carboxylic 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 5-(5-chloro-2-ethylphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117416117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).