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

C17H14BrClN2OS — CID 143470365

IUPAC5-(5-bromothiophen-2-yl)-1-(4-chloro-2-methylphenyl)-4-ethylpyrazole-3-carbaldehyde
SMILESCCc1c(C=O)nn(-c2ccc(Cl)cc2C)c1-c1ccc(Br)s1
InChIInChI=1S/C17H14BrClN2OS/c1-3-12-13(9-22)20-21(14-5-4-11(19)8-10(14)2)17(12)15-6-7-16(18)23-15/h4-9H,3H2,1-2H3
InChIKeyGJXGFJFPJZUDLJ-UHFFFAOYSA-N
MW409.74 g/mol
LogP5.70
Rot. Bonds4

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

5-(5-bromothiophen-2-yl)-1-(4-chloro-2-methylphenyl)-4-ethylpyrazole-3-carbaldehyde (PubChem CID 143470365) has the molecular formula C17H14BrClN2OS and a molecular weight of 409.74 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-1-(4-chloro-2-methylphenyl)-4-ethylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name5-(5-bromothiophen-2-yl)-1-(4-chloro-2-methylphenyl)-4-ethylpyrazole-3-carbaldehyde
PubChem CID143470365
Molecular FormulaC17H14BrClN2OS
Molecular Weight409.74 g/mol
Exact Mass407.97
IUPAC Name5-(5-bromothiophen-2-yl)-1-(4-chloro-2-methylphenyl)-4-ethylpyrazole-3-carbaldehyde
SMILESCCc1c(C=O)nn(-c2ccc(Cl)cc2C)c1-c1ccc(Br)s1
InChIInChI=1S/C17H14BrClN2OS/c1-3-12-13(9-22)20-21(14-5-4-11(19)8-10(14)2)17(12)15-6-7-16(18)23-15/h4-9H,3H2,1-2H3
InChIKeyGJXGFJFPJZUDLJ-UHFFFAOYSA-N
XLogP5.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.74
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(5-bromothiophen-2-yl)-1-(4-chloro-2-methylphenyl)-4-ethylpyrazole-3-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-(5-bromothiophen-2-yl)-1-(4-chloro-2-methylphenyl)-4-ethylpyrazole-3-carbaldehyde?
The IUPAC name of 5-(5-bromothiophen-2-yl)-1-(4-chloro-2-methylphenyl)-4-ethylpyrazole-3-carbaldehyde (CID 143470365) is 5-(5-bromothiophen-2-yl)-1-(4-chloro-2-methylphenyl)-4-ethylpyrazole-3-carbaldehyde.
What is the SMILES notation for 5-(5-bromothiophen-2-yl)-1-(4-chloro-2-methylphenyl)-4-ethylpyrazole-3-carbaldehyde?
The canonical SMILES for 5-(5-bromothiophen-2-yl)-1-(4-chloro-2-methylphenyl)-4-ethylpyrazole-3-carbaldehyde is CCc1c(C=O)nn(-c2ccc(Cl)cc2C)c1-c1ccc(Br)s1.
What is the InChIKey of 5-(5-bromothiophen-2-yl)-1-(4-chloro-2-methylphenyl)-4-ethylpyrazole-3-carbaldehyde?
The InChIKey is GJXGFJFPJZUDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2OS/c1-3-12-13(9-22)20-21(14-5-4-11(19)8-10(14)2)17(12)15-6-7-16(18)23-15/h4-9H,3H2,1-2H3.
What are the key properties of 5-(5-bromothiophen-2-yl)-1-(4-chloro-2-methylphenyl)-4-ethylpyrazole-3-carbaldehyde?
5-(5-bromothiophen-2-yl)-1-(4-chloro-2-methylphenyl)-4-ethylpyrazole-3-carbaldehyde has a molecular weight of 409.74 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromothiophen-2-yl)-1-(4-chloro-2-methylphenyl)-4-ethylpyrazole-3-carbaldehyde is sourced from PubChem (CID 143470365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).