1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde

C15H12N2O2S — CID 38997103

IUPAC1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde
SMILESCOc1ccc(-n2cc(C=O)c(-c3cccs3)n2)cc1
InChIInChI=1S/C15H12N2O2S/c1-19-13-6-4-12(5-7-13)17-9-11(10-18)15(16-17)14-3-2-8-20-14/h2-10H,1H3
InChIKeyKTBJACMZOWCPPY-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.42
Rot. Bonds4

About 1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde

1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde (PubChem CID 38997103) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde
PubChem CID38997103
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde
SMILESCOc1ccc(-n2cc(C=O)c(-c3cccs3)n2)cc1
InChIInChI=1S/C15H12N2O2S/c1-19-13-6-4-12(5-7-13)17-9-11(10-18)15(16-17)14-3-2-8-20-14/h2-10H,1H3
InChIKeyKTBJACMZOWCPPY-UHFFFAOYSA-N
XLogP3.42
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde (CID 38997103) is 1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde is COc1ccc(-n2cc(C=O)c(-c3cccs3)n2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde?
The InChIKey is KTBJACMZOWCPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c1-19-13-6-4-12(5-7-13)17-9-11(10-18)15(16-17)14-3-2-8-20-14/h2-10H,1H3.
What are the key properties of 1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde?
1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde has a molecular weight of 284.34 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 38997103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).