3-[4-formyl-3-(5-methylfuran-2-yl)pyrazol-1-yl]propanenitrile

C12H11N3O2 — CID 2184190

IUPAC3-[4-formyl-3-(5-methylfuran-2-yl)pyrazol-1-yl]propanenitrile
SMILESCc1ccc(-c2nn(CCC#N)cc2C=O)o1
InChIInChI=1S/C12H11N3O2/c1-9-3-4-11(17-9)12-10(8-16)7-15(14-12)6-2-5-13/h3-4,7-8H,2,6H2,1H3
InChIKeyLJRSIPCCIPYGIH-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.18
Rot. Bonds4

About 3-[4-formyl-3-(5-methylfuran-2-yl)pyrazol-1-yl]propanenitrile

3-[4-formyl-3-(5-methylfuran-2-yl)pyrazol-1-yl]propanenitrile (PubChem CID 2184190) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 3-[4-formyl-3-(5-methylfuran-2-yl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-formyl-3-(5-methylfuran-2-yl)pyrazol-1-yl]propanenitrile
PubChem CID2184190
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name3-[4-formyl-3-(5-methylfuran-2-yl)pyrazol-1-yl]propanenitrile
SMILESCc1ccc(-c2nn(CCC#N)cc2C=O)o1
InChIInChI=1S/C12H11N3O2/c1-9-3-4-11(17-9)12-10(8-16)7-15(14-12)6-2-5-13/h3-4,7-8H,2,6H2,1H3
InChIKeyLJRSIPCCIPYGIH-UHFFFAOYSA-N
XLogP2.18
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.18
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 3-[4-formyl-3-(5-methylfuran-2-yl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-formyl-3-(5-methylfuran-2-yl)pyrazol-1-yl]propanenitrile (CID 2184190) is 3-[4-formyl-3-(5-methylfuran-2-yl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-formyl-3-(5-methylfuran-2-yl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-formyl-3-(5-methylfuran-2-yl)pyrazol-1-yl]propanenitrile is Cc1ccc(-c2nn(CCC#N)cc2C=O)o1.
What is the InChIKey of 3-[4-formyl-3-(5-methylfuran-2-yl)pyrazol-1-yl]propanenitrile?
The InChIKey is LJRSIPCCIPYGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-9-3-4-11(17-9)12-10(8-16)7-15(14-12)6-2-5-13/h3-4,7-8H,2,6H2,1H3.
What are the key properties of 3-[4-formyl-3-(5-methylfuran-2-yl)pyrazol-1-yl]propanenitrile?
3-[4-formyl-3-(5-methylfuran-2-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 229.24 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-formyl-3-(5-methylfuran-2-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 2184190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).