3-(4-formyl-3-phenylpyrazol-1-yl)propanenitrile

C13H11N3O — CID 3155209

IUPAC3-(4-formyl-3-phenylpyrazol-1-yl)propanenitrile
SMILESN#CCCn1cc(C=O)c(-c2ccccc2)n1
InChIInChI=1S/C13H11N3O/c14-7-4-8-16-9-12(10-17)13(15-16)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,8H2
InChIKeyAFTHLJYQIOKCFD-UHFFFAOYSA-N
MW225.25 g/mol
LogP2.28
Rot. Bonds4

About 3-(4-formyl-3-phenylpyrazol-1-yl)propanenitrile

3-(4-formyl-3-phenylpyrazol-1-yl)propanenitrile (PubChem CID 3155209) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is 3-(4-formyl-3-phenylpyrazol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-formyl-3-phenylpyrazol-1-yl)propanenitrile
PubChem CID3155209
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name3-(4-formyl-3-phenylpyrazol-1-yl)propanenitrile
SMILESN#CCCn1cc(C=O)c(-c2ccccc2)n1
InChIInChI=1S/C13H11N3O/c14-7-4-8-16-9-12(10-17)13(15-16)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,8H2
InChIKeyAFTHLJYQIOKCFD-UHFFFAOYSA-N
XLogP2.28
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.28
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 3-(4-formyl-3-phenylpyrazol-1-yl)propanenitrile?
The IUPAC name of 3-(4-formyl-3-phenylpyrazol-1-yl)propanenitrile (CID 3155209) is 3-(4-formyl-3-phenylpyrazol-1-yl)propanenitrile.
What is the SMILES notation for 3-(4-formyl-3-phenylpyrazol-1-yl)propanenitrile?
The canonical SMILES for 3-(4-formyl-3-phenylpyrazol-1-yl)propanenitrile is N#CCCn1cc(C=O)c(-c2ccccc2)n1.
What is the InChIKey of 3-(4-formyl-3-phenylpyrazol-1-yl)propanenitrile?
The InChIKey is AFTHLJYQIOKCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c14-7-4-8-16-9-12(10-17)13(15-16)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,8H2.
What are the key properties of 3-(4-formyl-3-phenylpyrazol-1-yl)propanenitrile?
3-(4-formyl-3-phenylpyrazol-1-yl)propanenitrile has a molecular weight of 225.25 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-formyl-3-phenylpyrazol-1-yl)propanenitrile is sourced from PubChem (CID 3155209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).