4-oxo-1,5-dihydropyrazole-3-carbonitrile

C4H3N3O — CID 141438701

IUPAC4-oxo-1,5-dihydropyrazole-3-carbonitrile
SMILESN#CC1=NNCC1=O
InChIInChI=1S/C4H3N3O/c5-1-3-4(8)2-6-7-3/h6H,2H2
InChIKeyFULFKSYKJWABCV-UHFFFAOYSA-N
MW109.09 g/mol
LogP-0.96
Rot. Bonds

About 4-oxo-1,5-dihydropyrazole-3-carbonitrile

4-oxo-1,5-dihydropyrazole-3-carbonitrile (PubChem CID 141438701) has the molecular formula C4H3N3O and a molecular weight of 109.09 g/mol. Its IUPAC name is 4-oxo-1,5-dihydropyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-oxo-1,5-dihydropyrazole-3-carbonitrile
PubChem CID141438701
Molecular FormulaC4H3N3O
Molecular Weight109.09 g/mol
Exact Mass109.03
IUPAC Name4-oxo-1,5-dihydropyrazole-3-carbonitrile
SMILESN#CC1=NNCC1=O
InChIInChI=1S/C4H3N3O/c5-1-3-4(8)2-6-7-3/h6H,2H2
InChIKeyFULFKSYKJWABCV-UHFFFAOYSA-N
XLogP-0.96
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.09
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-1,5-dihydropyrazole-3-carbonitrile?
The IUPAC name of 4-oxo-1,5-dihydropyrazole-3-carbonitrile (CID 141438701) is 4-oxo-1,5-dihydropyrazole-3-carbonitrile.
What is the SMILES notation for 4-oxo-1,5-dihydropyrazole-3-carbonitrile?
The canonical SMILES for 4-oxo-1,5-dihydropyrazole-3-carbonitrile is N#CC1=NNCC1=O.
What is the InChIKey of 4-oxo-1,5-dihydropyrazole-3-carbonitrile?
The InChIKey is FULFKSYKJWABCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3O/c5-1-3-4(8)2-6-7-3/h6H,2H2.
What are the key properties of 4-oxo-1,5-dihydropyrazole-3-carbonitrile?
4-oxo-1,5-dihydropyrazole-3-carbonitrile has a molecular weight of 109.09 g/mol, XLogP of -0.96, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-1,5-dihydropyrazole-3-carbonitrile is sourced from PubChem (CID 141438701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).