2-(1H-pyrazol-5-ylmethylidene)propanedinitrile

C7H4N4 — CID 5328749

IUPAC2-(1H-pyrazol-5-ylmethylidene)propanedinitrile
SMILESN#CC(C#N)=Cc1ccn[nH]1
InChIInChI=1S/C7H4N4/c8-4-6(5-9)3-7-1-2-10-11-7/h1-3H,(H,10,11)
InChIKeyUBHAOBPYJHLFBZ-UHFFFAOYSA-N
MW144.14 g/mol
LogP0.84
Rot. Bonds1

About 2-(1H-pyrazol-5-ylmethylidene)propanedinitrile

2-(1H-pyrazol-5-ylmethylidene)propanedinitrile (PubChem CID 5328749) has the molecular formula C7H4N4 and a molecular weight of 144.14 g/mol. Its IUPAC name is 2-(1H-pyrazol-5-ylmethylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1H-pyrazol-5-ylmethylidene)propanedinitrile
PubChem CID5328749
Molecular FormulaC7H4N4
Molecular Weight144.14 g/mol
Exact Mass144.04
IUPAC Name2-(1H-pyrazol-5-ylmethylidene)propanedinitrile
SMILESN#CC(C#N)=Cc1ccn[nH]1
InChIInChI=1S/C7H4N4/c8-4-6(5-9)3-7-1-2-10-11-7/h1-3H,(H,10,11)
InChIKeyUBHAOBPYJHLFBZ-UHFFFAOYSA-N
XLogP0.84
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.14
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrazol-5-ylmethylidene)propanedinitrile?
The IUPAC name of 2-(1H-pyrazol-5-ylmethylidene)propanedinitrile (CID 5328749) is 2-(1H-pyrazol-5-ylmethylidene)propanedinitrile.
What is the SMILES notation for 2-(1H-pyrazol-5-ylmethylidene)propanedinitrile?
The canonical SMILES for 2-(1H-pyrazol-5-ylmethylidene)propanedinitrile is N#CC(C#N)=Cc1ccn[nH]1.
What is the InChIKey of 2-(1H-pyrazol-5-ylmethylidene)propanedinitrile?
The InChIKey is UBHAOBPYJHLFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N4/c8-4-6(5-9)3-7-1-2-10-11-7/h1-3H,(H,10,11).
What are the key properties of 2-(1H-pyrazol-5-ylmethylidene)propanedinitrile?
2-(1H-pyrazol-5-ylmethylidene)propanedinitrile has a molecular weight of 144.14 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrazol-5-ylmethylidene)propanedinitrile is sourced from PubChem (CID 5328749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).