5-bromo-3-(3,5-dimethylphenyl)-1-methylpyrazole-4-carbaldehyde

C13H13BrN2O — CID 87406107

IUPAC5-bromo-3-(3,5-dimethylphenyl)-1-methylpyrazole-4-carbaldehyde
SMILESCc1cc(C)cc(-c2nn(C)c(Br)c2C=O)c1
InChIInChI=1S/C13H13BrN2O/c1-8-4-9(2)6-10(5-8)12-11(7-17)13(14)16(3)15-12/h4-7H,1-3H3
InChIKeySBKIWQRESSXUSW-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.28
Rot. Bonds2

About 5-bromo-3-(3,5-dimethylphenyl)-1-methylpyrazole-4-carbaldehyde

5-bromo-3-(3,5-dimethylphenyl)-1-methylpyrazole-4-carbaldehyde (PubChem CID 87406107) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 5-bromo-3-(3,5-dimethylphenyl)-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-bromo-3-(3,5-dimethylphenyl)-1-methylpyrazole-4-carbaldehyde
PubChem CID87406107
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name5-bromo-3-(3,5-dimethylphenyl)-1-methylpyrazole-4-carbaldehyde
SMILESCc1cc(C)cc(-c2nn(C)c(Br)c2C=O)c1
InChIInChI=1S/C13H13BrN2O/c1-8-4-9(2)6-10(5-8)12-11(7-17)13(14)16(3)15-12/h4-7H,1-3H3
InChIKeySBKIWQRESSXUSW-UHFFFAOYSA-N
XLogP3.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-3-(3,5-dimethylphenyl)-1-methylpyrazole-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-bromo-3-(3,5-dimethylphenyl)-1-methylpyrazole-4-carbaldehyde?
The IUPAC name of 5-bromo-3-(3,5-dimethylphenyl)-1-methylpyrazole-4-carbaldehyde (CID 87406107) is 5-bromo-3-(3,5-dimethylphenyl)-1-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-bromo-3-(3,5-dimethylphenyl)-1-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-bromo-3-(3,5-dimethylphenyl)-1-methylpyrazole-4-carbaldehyde is Cc1cc(C)cc(-c2nn(C)c(Br)c2C=O)c1.
What is the InChIKey of 5-bromo-3-(3,5-dimethylphenyl)-1-methylpyrazole-4-carbaldehyde?
The InChIKey is SBKIWQRESSXUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c1-8-4-9(2)6-10(5-8)12-11(7-17)13(14)16(3)15-12/h4-7H,1-3H3.
What are the key properties of 5-bromo-3-(3,5-dimethylphenyl)-1-methylpyrazole-4-carbaldehyde?
5-bromo-3-(3,5-dimethylphenyl)-1-methylpyrazole-4-carbaldehyde has a molecular weight of 293.16 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3,5-dimethylphenyl)-1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 87406107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).