1-benzyl-3-(5-chlorothiophen-3-yl)pyrazole-4-carbaldehyde

C15H11ClN2OS — CID 106758395

IUPAC1-benzyl-3-(5-chlorothiophen-3-yl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2ccccc2)nc1-c1csc(Cl)c1
InChIInChI=1S/C15H11ClN2OS/c16-14-6-12(10-20-14)15-13(9-19)8-18(17-15)7-11-4-2-1-3-5-11/h1-6,8-10H,7H2
InChIKeyWISGKXNDKLEKFX-UHFFFAOYSA-N
MW302.79 g/mol
LogP4.13
Rot. Bonds4

About 1-benzyl-3-(5-chlorothiophen-3-yl)pyrazole-4-carbaldehyde

1-benzyl-3-(5-chlorothiophen-3-yl)pyrazole-4-carbaldehyde (PubChem CID 106758395) has the molecular formula C15H11ClN2OS and a molecular weight of 302.79 g/mol. Its IUPAC name is 1-benzyl-3-(5-chlorothiophen-3-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-3-(5-chlorothiophen-3-yl)pyrazole-4-carbaldehyde
PubChem CID106758395
Molecular FormulaC15H11ClN2OS
Molecular Weight302.79 g/mol
Exact Mass302.03
IUPAC Name1-benzyl-3-(5-chlorothiophen-3-yl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2ccccc2)nc1-c1csc(Cl)c1
InChIInChI=1S/C15H11ClN2OS/c16-14-6-12(10-20-14)15-13(9-19)8-18(17-15)7-11-4-2-1-3-5-11/h1-6,8-10H,7H2
InChIKeyWISGKXNDKLEKFX-UHFFFAOYSA-N
XLogP4.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.79
LogP ≤ 54.13
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-[(4-chlorophenyl)methyl]-3-pyridin-4-ylpyrazole-4-carbaldehyde
CID 63278646
1-[(2-chlorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde
CID 4961726
3-(5-chlorothiophen-3-yl)-1-(2,4-dichlorophenyl)pyrazole-4-carbaldehyde
CID 106758401
1,3-dibenzylpyrazole-4-carbaldehyde
CID 139675019
3-(5-chlorothiophen-3-yl)-1-(2,4-dimethylphenyl)pyrazole-4-carbaldehyde
CID 106758411
1-benzyl-3-(3-methoxythiophen-2-yl)pyrazole-4-carbaldehyde
CID 114798133
3-(5-chlorothiophen-3-yl)-1-(3-fluorophenyl)pyrazole-4-carbaldehyde
CID 106758479
1-benzyl-3-(chloromethyl)pyrazole-4-carbaldehyde
CID 139675183
methyl 3-[(4-formyl-3-phenylpyrazol-1-yl)methyl]benzoate
CID 19619706
1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole-4-carbaldehyde
CID 63276852
3-(4-bromothiophen-2-yl)-1-[(2-chlorophenyl)methyl]pyrazole-4-carbaldehyde
CID 107354884
3-(4-bromothiophen-2-yl)-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde
CID 107354825

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(5-chlorothiophen-3-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-benzyl-3-(5-chlorothiophen-3-yl)pyrazole-4-carbaldehyde (CID 106758395) is 1-benzyl-3-(5-chlorothiophen-3-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-benzyl-3-(5-chlorothiophen-3-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-benzyl-3-(5-chlorothiophen-3-yl)pyrazole-4-carbaldehyde is O=Cc1cn(Cc2ccccc2)nc1-c1csc(Cl)c1.
What is the InChIKey of 1-benzyl-3-(5-chlorothiophen-3-yl)pyrazole-4-carbaldehyde?
The InChIKey is WISGKXNDKLEKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2OS/c16-14-6-12(10-20-14)15-13(9-19)8-18(17-15)7-11-4-2-1-3-5-11/h1-6,8-10H,7H2.
What are the key properties of 1-benzyl-3-(5-chlorothiophen-3-yl)pyrazole-4-carbaldehyde?
1-benzyl-3-(5-chlorothiophen-3-yl)pyrazole-4-carbaldehyde has a molecular weight of 302.79 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(5-chlorothiophen-3-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 106758395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).