1-ethyl-4-(2-formylphenyl)-3-methylpyrazole-5-carboxylic acid

C14H14N2O3 — CID 89326072

IUPAC1-ethyl-4-(2-formylphenyl)-3-methylpyrazole-5-carboxylic acid
SMILESCCn1nc(C)c(-c2ccccc2C=O)c1C(=O)O
InChIInChI=1S/C14H14N2O3/c1-3-16-13(14(18)19)12(9(2)15-16)11-7-5-4-6-10(11)8-17/h4-8H,3H2,1-2H3,(H,18,19)
InChIKeyZLPVRCMZSGJFMX-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.39
Rot. Bonds4

About 1-ethyl-4-(2-formylphenyl)-3-methylpyrazole-5-carboxylic acid

1-ethyl-4-(2-formylphenyl)-3-methylpyrazole-5-carboxylic acid (PubChem CID 89326072) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-ethyl-4-(2-formylphenyl)-3-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-(2-formylphenyl)-3-methylpyrazole-5-carboxylic acid
PubChem CID89326072
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name1-ethyl-4-(2-formylphenyl)-3-methylpyrazole-5-carboxylic acid
SMILESCCn1nc(C)c(-c2ccccc2C=O)c1C(=O)O
InChIInChI=1S/C14H14N2O3/c1-3-16-13(14(18)19)12(9(2)15-16)11-7-5-4-6-10(11)8-17/h4-8H,3H2,1-2H3,(H,18,19)
InChIKeyZLPVRCMZSGJFMX-UHFFFAOYSA-N
XLogP2.39
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-ethyl-4-(2-formylphenyl)-3-methylpyrazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(2-formylphenyl)-3-methylpyrazole-5-carboxylic acid?
The IUPAC name of 1-ethyl-4-(2-formylphenyl)-3-methylpyrazole-5-carboxylic acid (CID 89326072) is 1-ethyl-4-(2-formylphenyl)-3-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-(2-formylphenyl)-3-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 1-ethyl-4-(2-formylphenyl)-3-methylpyrazole-5-carboxylic acid is CCn1nc(C)c(-c2ccccc2C=O)c1C(=O)O.
What is the InChIKey of 1-ethyl-4-(2-formylphenyl)-3-methylpyrazole-5-carboxylic acid?
The InChIKey is ZLPVRCMZSGJFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-3-16-13(14(18)19)12(9(2)15-16)11-7-5-4-6-10(11)8-17/h4-8H,3H2,1-2H3,(H,18,19).
What are the key properties of 1-ethyl-4-(2-formylphenyl)-3-methylpyrazole-5-carboxylic acid?
1-ethyl-4-(2-formylphenyl)-3-methylpyrazole-5-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(2-formylphenyl)-3-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 89326072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).