3-(5-bromothiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde

C15H11BrN2OS — CID 63567158

IUPAC3-(5-bromothiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
SMILESCc1ccc(-n2cc(C=O)c(-c3ccc(Br)s3)n2)cc1
InChIInChI=1S/C15H11BrN2OS/c1-10-2-4-12(5-3-10)18-8-11(9-19)15(17-18)13-6-7-14(16)20-13/h2-9H,1H3
InChIKeyZCNJEUSNAIIOAR-UHFFFAOYSA-N
MW347.24 g/mol
LogP4.48
Rot. Bonds3

About 3-(5-bromothiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde

3-(5-bromothiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde (PubChem CID 63567158) has the molecular formula C15H11BrN2OS and a molecular weight of 347.24 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
PubChem CID63567158
Molecular FormulaC15H11BrN2OS
Molecular Weight347.24 g/mol
Exact Mass345.98
IUPAC Name3-(5-bromothiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
SMILESCc1ccc(-n2cc(C=O)c(-c3ccc(Br)s3)n2)cc1
InChIInChI=1S/C15H11BrN2OS/c1-10-2-4-12(5-3-10)18-8-11(9-19)15(17-18)13-6-7-14(16)20-13/h2-9H,1H3
InChIKeyZCNJEUSNAIIOAR-UHFFFAOYSA-N
XLogP4.48
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(5-bromothiophen-2-yl)-1-(4-methylphenyl)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 3-(5-bromothiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-(5-bromothiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde (CID 63567158) is 3-(5-bromothiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde is Cc1ccc(-n2cc(C=O)c(-c3ccc(Br)s3)n2)cc1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde?
The InChIKey is ZCNJEUSNAIIOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2OS/c1-10-2-4-12(5-3-10)18-8-11(9-19)15(17-18)13-6-7-14(16)20-13/h2-9H,1H3.
What are the key properties of 3-(5-bromothiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde?
3-(5-bromothiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde has a molecular weight of 347.24 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 63567158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).