1-ethyl-3-(3-methylphenyl)pyrazole-4-carboxylic acid

C13H14N2O2 — CID 20848730

IUPAC1-ethyl-3-(3-methylphenyl)pyrazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)c(-c2cccc(C)c2)n1
InChIInChI=1S/C13H14N2O2/c1-3-15-8-11(13(16)17)12(14-15)10-6-4-5-9(2)7-10/h4-8H,3H2,1-2H3,(H,16,17)
InChIKeyXFIWIEOQCZGNRE-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.58
Rot. Bonds3

About 1-ethyl-3-(3-methylphenyl)pyrazole-4-carboxylic acid

1-ethyl-3-(3-methylphenyl)pyrazole-4-carboxylic acid (PubChem CID 20848730) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-3-(3-methylphenyl)pyrazole-4-carboxylic acid
PubChem CID20848730
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name1-ethyl-3-(3-methylphenyl)pyrazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)c(-c2cccc(C)c2)n1
InChIInChI=1S/C13H14N2O2/c1-3-15-8-11(13(16)17)12(14-15)10-6-4-5-9(2)7-10/h4-8H,3H2,1-2H3,(H,16,17)
InChIKeyXFIWIEOQCZGNRE-UHFFFAOYSA-N
XLogP2.58
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-ethyl-3-(3-methylphenyl)pyrazole-4-carboxylic acid (CID 20848730) is 1-ethyl-3-(3-methylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-3-(3-methylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-ethyl-3-(3-methylphenyl)pyrazole-4-carboxylic acid is CCn1cc(C(=O)O)c(-c2cccc(C)c2)n1.
What is the InChIKey of 1-ethyl-3-(3-methylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is XFIWIEOQCZGNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-3-15-8-11(13(16)17)12(14-15)10-6-4-5-9(2)7-10/h4-8H,3H2,1-2H3,(H,16,17).
What are the key properties of 1-ethyl-3-(3-methylphenyl)pyrazole-4-carboxylic acid?
1-ethyl-3-(3-methylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 230.27 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 20848730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).