1-ethyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde

C9H9N3OS — CID 63992828

IUPAC1-ethyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde
SMILESCCn1cc(C=O)c(-c2nccs2)n1
InChIInChI=1S/C9H9N3OS/c1-2-12-5-7(6-13)8(11-12)9-10-3-4-14-9/h3-6H,2H2,1H3
InChIKeyFNNAAVKLQCGOCK-UHFFFAOYSA-N
MW207.26 g/mol
LogP1.84
Rot. Bonds3

About 1-ethyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde

1-ethyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde (PubChem CID 63992828) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 1-ethyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-ethyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde
PubChem CID63992828
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name1-ethyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde
SMILESCCn1cc(C=O)c(-c2nccs2)n1
InChIInChI=1S/C9H9N3OS/c1-2-12-5-7(6-13)8(11-12)9-10-3-4-14-9/h3-6H,2H2,1H3
InChIKeyFNNAAVKLQCGOCK-UHFFFAOYSA-N
XLogP1.84
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 51.84
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-ethyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-ethyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde (CID 63992828) is 1-ethyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-ethyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-ethyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde is CCn1cc(C=O)c(-c2nccs2)n1.
What is the InChIKey of 1-ethyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde?
The InChIKey is FNNAAVKLQCGOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c1-2-12-5-7(6-13)8(11-12)9-10-3-4-14-9/h3-6H,2H2,1H3.
What are the key properties of 1-ethyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde?
1-ethyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde has a molecular weight of 207.26 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 63992828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).