2-methyl-2-[3-(2-methylsulfanylphenyl)pyrazol-1-yl]propanal

C14H16N2OS — CID 142566202

IUPAC2-methyl-2-[3-(2-methylsulfanylphenyl)pyrazol-1-yl]propanal
SMILESCSc1ccccc1-c1ccn(C(C)(C)C=O)n1
InChIInChI=1S/C14H16N2OS/c1-14(2,10-17)16-9-8-12(15-16)11-6-4-5-7-13(11)18-3/h4-10H,1-3H3
InChIKeyYUBNPDNMPFDBPF-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.21
Rot. Bonds4

About 2-methyl-2-[3-(2-methylsulfanylphenyl)pyrazol-1-yl]propanal

2-methyl-2-[3-(2-methylsulfanylphenyl)pyrazol-1-yl]propanal (PubChem CID 142566202) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-methyl-2-[3-(2-methylsulfanylphenyl)pyrazol-1-yl]propanal.

Molecular Properties

Compound Name2-methyl-2-[3-(2-methylsulfanylphenyl)pyrazol-1-yl]propanal
PubChem CID142566202
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name2-methyl-2-[3-(2-methylsulfanylphenyl)pyrazol-1-yl]propanal
SMILESCSc1ccccc1-c1ccn(C(C)(C)C=O)n1
InChIInChI=1S/C14H16N2OS/c1-14(2,10-17)16-9-8-12(15-16)11-6-4-5-7-13(11)18-3/h4-10H,1-3H3
InChIKeyYUBNPDNMPFDBPF-UHFFFAOYSA-N
XLogP3.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-2-[3-(2-methylsulfanylphenyl)pyrazol-1-yl]propanal 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 2-methyl-2-[3-(2-methylsulfanylphenyl)pyrazol-1-yl]propanal?
The IUPAC name of 2-methyl-2-[3-(2-methylsulfanylphenyl)pyrazol-1-yl]propanal (CID 142566202) is 2-methyl-2-[3-(2-methylsulfanylphenyl)pyrazol-1-yl]propanal.
What is the SMILES notation for 2-methyl-2-[3-(2-methylsulfanylphenyl)pyrazol-1-yl]propanal?
The canonical SMILES for 2-methyl-2-[3-(2-methylsulfanylphenyl)pyrazol-1-yl]propanal is CSc1ccccc1-c1ccn(C(C)(C)C=O)n1.
What is the InChIKey of 2-methyl-2-[3-(2-methylsulfanylphenyl)pyrazol-1-yl]propanal?
The InChIKey is YUBNPDNMPFDBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-14(2,10-17)16-9-8-12(15-16)11-6-4-5-7-13(11)18-3/h4-10H,1-3H3.
What are the key properties of 2-methyl-2-[3-(2-methylsulfanylphenyl)pyrazol-1-yl]propanal?
2-methyl-2-[3-(2-methylsulfanylphenyl)pyrazol-1-yl]propanal has a molecular weight of 260.36 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(2-methylsulfanylphenyl)pyrazol-1-yl]propanal is sourced from PubChem (CID 142566202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).