5-(1H-pyrazol-4-yl)thiophene-2-carbaldehyde

C8H6N2OS — CID 83395090

IUPAC5-(1H-pyrazol-4-yl)thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2cn[nH]c2)s1
InChIInChI=1S/C8H6N2OS/c11-5-7-1-2-8(12-7)6-3-9-10-4-6/h1-5H,(H,9,10)
InChIKeyXXLPOZBPLAUYKZ-UHFFFAOYSA-N
MW178.22 g/mol
LogP1.95
Rot. Bonds2

About 5-(1H-pyrazol-4-yl)thiophene-2-carbaldehyde

5-(1H-pyrazol-4-yl)thiophene-2-carbaldehyde (PubChem CID 83395090) has the molecular formula C8H6N2OS and a molecular weight of 178.22 g/mol. Its IUPAC name is 5-(1H-pyrazol-4-yl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-(1H-pyrazol-4-yl)thiophene-2-carbaldehyde
PubChem CID83395090
Molecular FormulaC8H6N2OS
Molecular Weight178.22 g/mol
Exact Mass178.02
IUPAC Name5-(1H-pyrazol-4-yl)thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2cn[nH]c2)s1
InChIInChI=1S/C8H6N2OS/c11-5-7-1-2-8(12-7)6-3-9-10-4-6/h1-5H,(H,9,10)
InChIKeyXXLPOZBPLAUYKZ-UHFFFAOYSA-N
XLogP1.95
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-pyrazol-4-yl)thiophene-2-carbaldehyde?
The IUPAC name of 5-(1H-pyrazol-4-yl)thiophene-2-carbaldehyde (CID 83395090) is 5-(1H-pyrazol-4-yl)thiophene-2-carbaldehyde.
What is the SMILES notation for 5-(1H-pyrazol-4-yl)thiophene-2-carbaldehyde?
The canonical SMILES for 5-(1H-pyrazol-4-yl)thiophene-2-carbaldehyde is O=Cc1ccc(-c2cn[nH]c2)s1.
What is the InChIKey of 5-(1H-pyrazol-4-yl)thiophene-2-carbaldehyde?
The InChIKey is XXLPOZBPLAUYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2OS/c11-5-7-1-2-8(12-7)6-3-9-10-4-6/h1-5H,(H,9,10).
What are the key properties of 5-(1H-pyrazol-4-yl)thiophene-2-carbaldehyde?
5-(1H-pyrazol-4-yl)thiophene-2-carbaldehyde has a molecular weight of 178.22 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-pyrazol-4-yl)thiophene-2-carbaldehyde is sourced from PubChem (CID 83395090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).