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

C14H7Cl3N2OS — CID 106758401

IUPAC3-(5-chlorothiophen-3-yl)-1-(2,4-dichlorophenyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccc(Cl)cc2Cl)nc1-c1csc(Cl)c1
InChIInChI=1S/C14H7Cl3N2OS/c15-10-1-2-12(11(16)4-10)19-5-9(6-20)14(18-19)8-3-13(17)21-7-8/h1-7H
InChIKeyDFVPSINSPSSOMF-UHFFFAOYSA-N
MW357.65 g/mol
LogP5.37
Rot. Bonds3

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

3-(5-chlorothiophen-3-yl)-1-(2,4-dichlorophenyl)pyrazole-4-carbaldehyde (PubChem CID 106758401) has the molecular formula C14H7Cl3N2OS and a molecular weight of 357.65 g/mol. Its IUPAC name is 3-(5-chlorothiophen-3-yl)-1-(2,4-dichlorophenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(5-chlorothiophen-3-yl)-1-(2,4-dichlorophenyl)pyrazole-4-carbaldehyde
PubChem CID106758401
Molecular FormulaC14H7Cl3N2OS
Molecular Weight357.65 g/mol
Exact Mass355.93
IUPAC Name3-(5-chlorothiophen-3-yl)-1-(2,4-dichlorophenyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccc(Cl)cc2Cl)nc1-c1csc(Cl)c1
InChIInChI=1S/C14H7Cl3N2OS/c15-10-1-2-12(11(16)4-10)19-5-9(6-20)14(18-19)8-3-13(17)21-7-8/h1-7H
InChIKeyDFVPSINSPSSOMF-UHFFFAOYSA-N
XLogP5.37
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.65
LogP ≤ 55.37
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

1-(2,4-dichlorophenyl)-3-pyridin-4-ylpyrazole-4-carbaldehyde
CID 43324340
3-(5-chlorothiophen-3-yl)-1-(2,4-dimethylphenyl)pyrazole-4-carbaldehyde
CID 106758411
1-(2,4-dichlorophenyl)-3-(5-methylthiophen-2-yl)pyrazole-4-carbaldehyde
CID 43141336
3-(5-chlorothiophen-3-yl)-1-(3-fluorophenyl)pyrazole-4-carbaldehyde
CID 106758479
1-(2,4-dichlorophenyl)-3-(furan-2-yl)pyrazole-4-carbaldehyde
CID 43324338
1-benzyl-3-(5-chlorothiophen-3-yl)pyrazole-4-carbaldehyde
CID 106758395
3-(2,4-dichlorophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde
CID 43531822
3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
CID 71732778
3-(3-chlorophenyl)-1-(2-methylphenyl)pyrazole-4-carbaldehyde
CID 43324136
3-(4-bromothiophen-2-yl)-1-(3-chlorophenyl)pyrazole-4-carbaldehyde
CID 107354799
1-(2,4-dichlorophenyl)-3-thiophen-2-ylpyrazol-4-amine
CID 83216351
3-(4-chlorophenyl)-1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
CID 127038435

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-3-yl)-1-(2,4-dichlorophenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-(5-chlorothiophen-3-yl)-1-(2,4-dichlorophenyl)pyrazole-4-carbaldehyde (CID 106758401) is 3-(5-chlorothiophen-3-yl)-1-(2,4-dichlorophenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(5-chlorothiophen-3-yl)-1-(2,4-dichlorophenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(5-chlorothiophen-3-yl)-1-(2,4-dichlorophenyl)pyrazole-4-carbaldehyde is O=Cc1cn(-c2ccc(Cl)cc2Cl)nc1-c1csc(Cl)c1.
What is the InChIKey of 3-(5-chlorothiophen-3-yl)-1-(2,4-dichlorophenyl)pyrazole-4-carbaldehyde?
The InChIKey is DFVPSINSPSSOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl3N2OS/c15-10-1-2-12(11(16)4-10)19-5-9(6-20)14(18-19)8-3-13(17)21-7-8/h1-7H.
What are the key properties of 3-(5-chlorothiophen-3-yl)-1-(2,4-dichlorophenyl)pyrazole-4-carbaldehyde?
3-(5-chlorothiophen-3-yl)-1-(2,4-dichlorophenyl)pyrazole-4-carbaldehyde has a molecular weight of 357.65 g/mol, XLogP of 5.37, 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-dichlorophenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 106758401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).