1-benzyl-3-thiophen-2-ylpyrazole-4-carbaldehyde

C15H12N2OS — CID 7131685

IUPAC1-benzyl-3-thiophen-2-ylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2ccccc2)nc1-c1cccs1
InChIInChI=1S/C15H12N2OS/c18-11-13-10-17(9-12-5-2-1-3-6-12)16-15(13)14-7-4-8-19-14/h1-8,10-11H,9H2
InChIKeyVLKYAOHVKGPROV-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.47
Rot. Bonds4

About 1-benzyl-3-thiophen-2-ylpyrazole-4-carbaldehyde

1-benzyl-3-thiophen-2-ylpyrazole-4-carbaldehyde (PubChem CID 7131685) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-benzyl-3-thiophen-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-3-thiophen-2-ylpyrazole-4-carbaldehyde
PubChem CID7131685
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC Name1-benzyl-3-thiophen-2-ylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2ccccc2)nc1-c1cccs1
InChIInChI=1S/C15H12N2OS/c18-11-13-10-17(9-12-5-2-1-3-6-12)16-15(13)14-7-4-8-19-14/h1-8,10-11H,9H2
InChIKeyVLKYAOHVKGPROV-UHFFFAOYSA-N
XLogP3.47
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-thiophen-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 1-benzyl-3-thiophen-2-ylpyrazole-4-carbaldehyde (CID 7131685) is 1-benzyl-3-thiophen-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-benzyl-3-thiophen-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-benzyl-3-thiophen-2-ylpyrazole-4-carbaldehyde is O=Cc1cn(Cc2ccccc2)nc1-c1cccs1.
What is the InChIKey of 1-benzyl-3-thiophen-2-ylpyrazole-4-carbaldehyde?
The InChIKey is VLKYAOHVKGPROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS/c18-11-13-10-17(9-12-5-2-1-3-6-12)16-15(13)14-7-4-8-19-14/h1-8,10-11H,9H2.
What are the key properties of 1-benzyl-3-thiophen-2-ylpyrazole-4-carbaldehyde?
1-benzyl-3-thiophen-2-ylpyrazole-4-carbaldehyde has a molecular weight of 268.34 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-thiophen-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 7131685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).