3-phenyl-1-prop-2-enylpyrazole-5-carbaldehyde

C13H12N2O — CID 84761202

IUPAC3-phenyl-1-prop-2-enylpyrazole-5-carbaldehyde
SMILESC=CCn1nc(-c2ccccc2)cc1C=O
InChIInChI=1S/C13H12N2O/c1-2-8-15-12(10-16)9-13(14-15)11-6-4-3-5-7-11/h2-7,9-10H,1,8H2
InChIKeyZPVQMYKBEARKLM-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.55
Rot. Bonds4

About 3-phenyl-1-prop-2-enylpyrazole-5-carbaldehyde

3-phenyl-1-prop-2-enylpyrazole-5-carbaldehyde (PubChem CID 84761202) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-phenyl-1-prop-2-enylpyrazole-5-carbaldehyde.

Molecular Properties

Compound Name3-phenyl-1-prop-2-enylpyrazole-5-carbaldehyde
PubChem CID84761202
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name3-phenyl-1-prop-2-enylpyrazole-5-carbaldehyde
SMILESC=CCn1nc(-c2ccccc2)cc1C=O
InChIInChI=1S/C13H12N2O/c1-2-8-15-12(10-16)9-13(14-15)11-6-4-3-5-7-11/h2-7,9-10H,1,8H2
InChIKeyZPVQMYKBEARKLM-UHFFFAOYSA-N
XLogP2.55
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-prop-2-enylpyrazole-5-carbaldehyde?
The IUPAC name of 3-phenyl-1-prop-2-enylpyrazole-5-carbaldehyde (CID 84761202) is 3-phenyl-1-prop-2-enylpyrazole-5-carbaldehyde.
What is the SMILES notation for 3-phenyl-1-prop-2-enylpyrazole-5-carbaldehyde?
The canonical SMILES for 3-phenyl-1-prop-2-enylpyrazole-5-carbaldehyde is C=CCn1nc(-c2ccccc2)cc1C=O.
What is the InChIKey of 3-phenyl-1-prop-2-enylpyrazole-5-carbaldehyde?
The InChIKey is ZPVQMYKBEARKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c1-2-8-15-12(10-16)9-13(14-15)11-6-4-3-5-7-11/h2-7,9-10H,1,8H2.
What are the key properties of 3-phenyl-1-prop-2-enylpyrazole-5-carbaldehyde?
3-phenyl-1-prop-2-enylpyrazole-5-carbaldehyde has a molecular weight of 212.25 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-prop-2-enylpyrazole-5-carbaldehyde is sourced from PubChem (CID 84761202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).