1-(1-cyclopropylethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carbaldehyde

C17H20N2O — CID 63750608

IUPAC1-(1-cyclopropylethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carbaldehyde
SMILESCc1cc(C)cc(-c2nn(C(C)C3CC3)cc2C=O)c1
InChIInChI=1S/C17H20N2O/c1-11-6-12(2)8-15(7-11)17-16(10-20)9-19(18-17)13(3)14-4-5-14/h6-10,13-14H,4-5H2,1-3H3
InChIKeyJEZRCFXFGWMDSL-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.95
Rot. Bonds4

About 1-(1-cyclopropylethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carbaldehyde

1-(1-cyclopropylethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carbaldehyde (PubChem CID 63750608) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-(1-cyclopropylethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(1-cyclopropylethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carbaldehyde
PubChem CID63750608
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name1-(1-cyclopropylethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carbaldehyde
SMILESCc1cc(C)cc(-c2nn(C(C)C3CC3)cc2C=O)c1
InChIInChI=1S/C17H20N2O/c1-11-6-12(2)8-15(7-11)17-16(10-20)9-19(18-17)13(3)14-4-5-14/h6-10,13-14H,4-5H2,1-3H3
InChIKeyJEZRCFXFGWMDSL-UHFFFAOYSA-N
XLogP3.95
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1-cyclopropylethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carbaldehyde 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-(1-cyclopropylethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(1-cyclopropylethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carbaldehyde (CID 63750608) is 1-(1-cyclopropylethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(1-cyclopropylethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(1-cyclopropylethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carbaldehyde is Cc1cc(C)cc(-c2nn(C(C)C3CC3)cc2C=O)c1.
What is the InChIKey of 1-(1-cyclopropylethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carbaldehyde?
The InChIKey is JEZRCFXFGWMDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-11-6-12(2)8-15(7-11)17-16(10-20)9-19(18-17)13(3)14-4-5-14/h6-10,13-14H,4-5H2,1-3H3.
What are the key properties of 1-(1-cyclopropylethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carbaldehyde?
1-(1-cyclopropylethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carbaldehyde has a molecular weight of 268.36 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropylethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 63750608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).