3-(5-chlorothiophen-3-yl)-1-(2,4-dimethylphenyl)pyrazole-4-carbaldehyde

C16H13ClN2OS — CID 106758411

IUPAC3-(5-chlorothiophen-3-yl)-1-(2,4-dimethylphenyl)pyrazole-4-carbaldehyde
SMILESCc1ccc(-n2cc(C=O)c(-c3csc(Cl)c3)n2)c(C)c1
InChIInChI=1S/C16H13ClN2OS/c1-10-3-4-14(11(2)5-10)19-7-13(8-20)16(18-19)12-6-15(17)21-9-12/h3-9H,1-2H3
InChIKeyFYVYOIFIANWCKO-UHFFFAOYSA-N
MW316.81 g/mol
LogP4.68
Rot. Bonds3

About 3-(5-chlorothiophen-3-yl)-1-(2,4-dimethylphenyl)pyrazole-4-carbaldehyde

3-(5-chlorothiophen-3-yl)-1-(2,4-dimethylphenyl)pyrazole-4-carbaldehyde (PubChem CID 106758411) has the molecular formula C16H13ClN2OS and a molecular weight of 316.81 g/mol. Its IUPAC name is 3-(5-chlorothiophen-3-yl)-1-(2,4-dimethylphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(5-chlorothiophen-3-yl)-1-(2,4-dimethylphenyl)pyrazole-4-carbaldehyde
PubChem CID106758411
Molecular FormulaC16H13ClN2OS
Molecular Weight316.81 g/mol
Exact Mass316.04
IUPAC Name3-(5-chlorothiophen-3-yl)-1-(2,4-dimethylphenyl)pyrazole-4-carbaldehyde
SMILESCc1ccc(-n2cc(C=O)c(-c3csc(Cl)c3)n2)c(C)c1
InChIInChI=1S/C16H13ClN2OS/c1-10-3-4-14(11(2)5-10)19-7-13(8-20)16(18-19)12-6-15(17)21-9-12/h3-9H,1-2H3
InChIKeyFYVYOIFIANWCKO-UHFFFAOYSA-N
XLogP4.68
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chlorothiophen-3-yl)-1-(2,4-dichlorophenyl)pyrazole-4-carbaldehyde
CID 106758401
3-(3-bromothiophen-2-yl)-1-(2,4-dimethylphenyl)pyrazole-4-carbaldehyde
CID 43381606
3-(5-chlorothiophen-3-yl)-1-(3-fluorophenyl)pyrazole-4-carbaldehyde
CID 106758479
1-benzyl-3-(5-chlorothiophen-3-yl)pyrazole-4-carbaldehyde
CID 106758395
3-(3-chlorophenyl)-1-(2-methylphenyl)pyrazole-4-carbaldehyde
CID 43324136
3-(3-chlorophenyl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 43324124
1-(2,4-difluorophenyl)-3-(2-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde;2,4,6-trichloro-1,3,5-triazine
CID 159210683
1-(4-bromo-2-methylphenyl)-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde
CID 104508755
1-(4-methylphenyl)-3-phenylpyrazole-4-carbaldehyde
CID 3827316
1-(2,4-dichlorophenyl)-3-pyridin-4-ylpyrazole-4-carbaldehyde
CID 43324340
1-(2,4-dichlorophenyl)-3-(5-methylthiophen-2-yl)pyrazole-4-carbaldehyde
CID 43141336
3-(2,4-dichloro-5-fluorophenyl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 3728641

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-3-yl)-1-(2,4-dimethylphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-(5-chlorothiophen-3-yl)-1-(2,4-dimethylphenyl)pyrazole-4-carbaldehyde (CID 106758411) is 3-(5-chlorothiophen-3-yl)-1-(2,4-dimethylphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(5-chlorothiophen-3-yl)-1-(2,4-dimethylphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(5-chlorothiophen-3-yl)-1-(2,4-dimethylphenyl)pyrazole-4-carbaldehyde is Cc1ccc(-n2cc(C=O)c(-c3csc(Cl)c3)n2)c(C)c1.
What is the InChIKey of 3-(5-chlorothiophen-3-yl)-1-(2,4-dimethylphenyl)pyrazole-4-carbaldehyde?
The InChIKey is FYVYOIFIANWCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS/c1-10-3-4-14(11(2)5-10)19-7-13(8-20)16(18-19)12-6-15(17)21-9-12/h3-9H,1-2H3.
What are the key properties of 3-(5-chlorothiophen-3-yl)-1-(2,4-dimethylphenyl)pyrazole-4-carbaldehyde?
3-(5-chlorothiophen-3-yl)-1-(2,4-dimethylphenyl)pyrazole-4-carbaldehyde has a molecular weight of 316.81 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-3-yl)-1-(2,4-dimethylphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 106758411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).