2-[[4-(5-oxo-1,4-dihydropyrazol-3-yl)anilino]methylidene]propanedinitrile

C13H9N5O — CID 168542305

IUPAC2-[[4-(5-oxo-1,4-dihydropyrazol-3-yl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(C2=NNC(=O)C2)cc1
InChIInChI=1S/C13H9N5O/c14-6-9(7-15)8-16-11-3-1-10(2-4-11)12-5-13(19)18-17-12/h1-4,8,16H,5H2,(H,18,19)
InChIKeyXMJMXKUZRYWKEC-UHFFFAOYSA-N
MW251.25 g/mol
LogP1.25
Rot. Bonds3

About 2-[[4-(5-oxo-1,4-dihydropyrazol-3-yl)anilino]methylidene]propanedinitrile

2-[[4-(5-oxo-1,4-dihydropyrazol-3-yl)anilino]methylidene]propanedinitrile (PubChem CID 168542305) has the molecular formula C13H9N5O and a molecular weight of 251.25 g/mol. Its IUPAC name is 2-[[4-(5-oxo-1,4-dihydropyrazol-3-yl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(5-oxo-1,4-dihydropyrazol-3-yl)anilino]methylidene]propanedinitrile
PubChem CID168542305
Molecular FormulaC13H9N5O
Molecular Weight251.25 g/mol
Exact Mass251.08
IUPAC Name2-[[4-(5-oxo-1,4-dihydropyrazol-3-yl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(C2=NNC(=O)C2)cc1
InChIInChI=1S/C13H9N5O/c14-6-9(7-15)8-16-11-3-1-10(2-4-11)12-5-13(19)18-17-12/h1-4,8,16H,5H2,(H,18,19)
InChIKeyXMJMXKUZRYWKEC-UHFFFAOYSA-N
XLogP1.25
TPSA101.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]formamide
CID 168654344
2-methyl-N-[4-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]propanamide
CID 101148243
2-[(4-sulfanylanilino)methylidene]propanedinitrile
CID 168545577
4-(2,2-dicyanoethenylamino)benzoic acid
CID 168511874
2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methylidene]propanedinitrile
CID 168542758
2-[(4-pyridin-2-ylanilino)methylidene]propanedinitrile
CID 168541859
2-[[4-(2-oxopiperazin-1-yl)anilino]methylidene]propanedinitrile
CID 168544486
2-[(4-methylsulfonylanilino)methylidene]propanedinitrile
CID 168511617
2-[4-(2,2-dicyanoethenylamino)phenyl]-2-methylpropanoic acid
CID 168542488
2-[[4-(pyridin-4-ylmethyl)anilino]methylidene]propanedinitrile
CID 17383264
2-[4-(2,2-dicyanoethenylamino)phenyl]acetamide
CID 168545042
2-[(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)methylidene]propanedinitrile
CID 168541781

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-oxo-1,4-dihydropyrazol-3-yl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(5-oxo-1,4-dihydropyrazol-3-yl)anilino]methylidene]propanedinitrile (CID 168542305) is 2-[[4-(5-oxo-1,4-dihydropyrazol-3-yl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(5-oxo-1,4-dihydropyrazol-3-yl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(5-oxo-1,4-dihydropyrazol-3-yl)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(C2=NNC(=O)C2)cc1.
What is the InChIKey of 2-[[4-(5-oxo-1,4-dihydropyrazol-3-yl)anilino]methylidene]propanedinitrile?
The InChIKey is XMJMXKUZRYWKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O/c14-6-9(7-15)8-16-11-3-1-10(2-4-11)12-5-13(19)18-17-12/h1-4,8,16H,5H2,(H,18,19).
What are the key properties of 2-[[4-(5-oxo-1,4-dihydropyrazol-3-yl)anilino]methylidene]propanedinitrile?
2-[[4-(5-oxo-1,4-dihydropyrazol-3-yl)anilino]methylidene]propanedinitrile has a molecular weight of 251.25 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-oxo-1,4-dihydropyrazol-3-yl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168542305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).