5-methyl-3-(2-phenylethyl)-1H-pyrazole-4-carbaldehyde

C13H14N2O — CID 82078425

IUPAC5-methyl-3-(2-phenylethyl)-1H-pyrazole-4-carbaldehyde
SMILESCc1[nH]nc(CCc2ccccc2)c1C=O
InChIInChI=1S/C13H14N2O/c1-10-12(9-16)13(15-14-10)8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,14,15)
InChIKeyGEPMEFCMNAFVTD-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.32
Rot. Bonds4

About 5-methyl-3-(2-phenylethyl)-1H-pyrazole-4-carbaldehyde

5-methyl-3-(2-phenylethyl)-1H-pyrazole-4-carbaldehyde (PubChem CID 82078425) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 5-methyl-3-(2-phenylethyl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-methyl-3-(2-phenylethyl)-1H-pyrazole-4-carbaldehyde
PubChem CID82078425
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name5-methyl-3-(2-phenylethyl)-1H-pyrazole-4-carbaldehyde
SMILESCc1[nH]nc(CCc2ccccc2)c1C=O
InChIInChI=1S/C13H14N2O/c1-10-12(9-16)13(15-14-10)8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,14,15)
InChIKeyGEPMEFCMNAFVTD-UHFFFAOYSA-N
XLogP2.32
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-methyl-3-(2-phenylethyl)-1H-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 5-methyl-3-(2-phenylethyl)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-methyl-3-(2-phenylethyl)-1H-pyrazole-4-carbaldehyde (CID 82078425) is 5-methyl-3-(2-phenylethyl)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-methyl-3-(2-phenylethyl)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-methyl-3-(2-phenylethyl)-1H-pyrazole-4-carbaldehyde is Cc1[nH]nc(CCc2ccccc2)c1C=O.
What is the InChIKey of 5-methyl-3-(2-phenylethyl)-1H-pyrazole-4-carbaldehyde?
The InChIKey is GEPMEFCMNAFVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-10-12(9-16)13(15-14-10)8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,14,15).
What are the key properties of 5-methyl-3-(2-phenylethyl)-1H-pyrazole-4-carbaldehyde?
5-methyl-3-(2-phenylethyl)-1H-pyrazole-4-carbaldehyde has a molecular weight of 214.27 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-phenylethyl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 82078425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).