3-[4-formyl-3-(2-oxochromen-3-yl)pyrazol-1-yl]propanenitrile

C16H11N3O3 — CID 23991668

IUPAC3-[4-formyl-3-(2-oxochromen-3-yl)pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(C=O)c(-c2cc3ccccc3oc2=O)n1
InChIInChI=1S/C16H11N3O3/c17-6-3-7-19-9-12(10-20)15(18-19)13-8-11-4-1-2-5-14(11)22-16(13)21/h1-2,4-5,8-10H,3,7H2
InChIKeyKRXHXBQRTWGKDL-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.38
Rot. Bonds4

About 3-[4-formyl-3-(2-oxochromen-3-yl)pyrazol-1-yl]propanenitrile

3-[4-formyl-3-(2-oxochromen-3-yl)pyrazol-1-yl]propanenitrile (PubChem CID 23991668) has the molecular formula C16H11N3O3 and a molecular weight of 293.28 g/mol. Its IUPAC name is 3-[4-formyl-3-(2-oxochromen-3-yl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-formyl-3-(2-oxochromen-3-yl)pyrazol-1-yl]propanenitrile
PubChem CID23991668
Molecular FormulaC16H11N3O3
Molecular Weight293.28 g/mol
Exact Mass293.08
IUPAC Name3-[4-formyl-3-(2-oxochromen-3-yl)pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(C=O)c(-c2cc3ccccc3oc2=O)n1
InChIInChI=1S/C16H11N3O3/c17-6-3-7-19-9-12(10-20)15(18-19)13-8-11-4-1-2-5-14(11)22-16(13)21/h1-2,4-5,8-10H,3,7H2
InChIKeyKRXHXBQRTWGKDL-UHFFFAOYSA-N
XLogP2.38
TPSA88.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-formyl-3-(2-oxochromen-3-yl)pyrazol-1-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-formyl-3-(2-oxochromen-3-yl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-formyl-3-(2-oxochromen-3-yl)pyrazol-1-yl]propanenitrile (CID 23991668) is 3-[4-formyl-3-(2-oxochromen-3-yl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-formyl-3-(2-oxochromen-3-yl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-formyl-3-(2-oxochromen-3-yl)pyrazol-1-yl]propanenitrile is N#CCCn1cc(C=O)c(-c2cc3ccccc3oc2=O)n1.
What is the InChIKey of 3-[4-formyl-3-(2-oxochromen-3-yl)pyrazol-1-yl]propanenitrile?
The InChIKey is KRXHXBQRTWGKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3/c17-6-3-7-19-9-12(10-20)15(18-19)13-8-11-4-1-2-5-14(11)22-16(13)21/h1-2,4-5,8-10H,3,7H2.
What are the key properties of 3-[4-formyl-3-(2-oxochromen-3-yl)pyrazol-1-yl]propanenitrile?
3-[4-formyl-3-(2-oxochromen-3-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 293.28 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-formyl-3-(2-oxochromen-3-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 23991668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).