2-[4-[(2-methylpyrazol-3-yl)methoxy]anilino]ethene-1,1,2-tricarbonitrile

C16H12N6O — CID 168608711

IUPAC2-[4-[(2-methylpyrazol-3-yl)methoxy]anilino]ethene-1,1,2-tricarbonitrile
SMILESCn1nccc1COc1ccc(NC(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C16H12N6O/c1-22-14(6-7-20-22)11-23-15-4-2-13(3-5-15)21-16(10-19)12(8-17)9-18/h2-7,21H,11H2,1H3
InChIKeyWBHOWLRIFGFPQD-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.24
Rot. Bonds5

About 2-[4-[(2-methylpyrazol-3-yl)methoxy]anilino]ethene-1,1,2-tricarbonitrile

2-[4-[(2-methylpyrazol-3-yl)methoxy]anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168608711) has the molecular formula C16H12N6O and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-[4-[(2-methylpyrazol-3-yl)methoxy]anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-[(2-methylpyrazol-3-yl)methoxy]anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168608711
Molecular FormulaC16H12N6O
Molecular Weight304.31 g/mol
Exact Mass304.11
IUPAC Name2-[4-[(2-methylpyrazol-3-yl)methoxy]anilino]ethene-1,1,2-tricarbonitrile
SMILESCn1nccc1COc1ccc(NC(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C16H12N6O/c1-22-14(6-7-20-22)11-23-15-4-2-13(3-5-15)21-16(10-19)12(8-17)9-18/h2-7,21H,11H2,1H3
InChIKeyWBHOWLRIFGFPQD-UHFFFAOYSA-N
XLogP2.24
TPSA110.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1Z)-2-amino-2-imino-N-[4-[(2-methylpyrazol-3-yl)methoxy]anilino]ethanimidoyl cyanide
CID 172978269
2-(4-octoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606751
2-[4-[(3-fluorophenyl)methoxy]anilino]ethene-1,1,2-tricarbonitrile
CID 168608415
4-[4-[3-(2-methylpyrazol-3-yl)propanoylamino]phenoxy]butanoic acid
CID 120530793
[4-[4-(1,2,2-tricyanoethenylamino)phenoxy]phenyl]boronic acid
CID 168607521
2-[4-(5-methyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168609780
ethyl N-[4-(1,2,2-tricyanoethenylamino)phenyl]carbamate
CID 168606743
2-[4-(1,3-thiazol-4-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168609826
2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168609787
2-(4-methylsulfanylanilino)ethene-1,1,2-tricarbonitrile
CID 168610854
2-[[4-[(1,5-dimethylpyrazol-4-yl)methoxy]anilino]methylidene]propanedinitrile
CID 168543561
1-methyl-4-[4-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid
CID 168609777

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpyrazol-3-yl)methoxy]anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-[(2-methylpyrazol-3-yl)methoxy]anilino]ethene-1,1,2-tricarbonitrile (CID 168608711) is 2-[4-[(2-methylpyrazol-3-yl)methoxy]anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-[(2-methylpyrazol-3-yl)methoxy]anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-[(2-methylpyrazol-3-yl)methoxy]anilino]ethene-1,1,2-tricarbonitrile is Cn1nccc1COc1ccc(NC(C#N)=C(C#N)C#N)cc1.
What is the InChIKey of 2-[4-[(2-methylpyrazol-3-yl)methoxy]anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is WBHOWLRIFGFPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O/c1-22-14(6-7-20-22)11-23-15-4-2-13(3-5-15)21-16(10-19)12(8-17)9-18/h2-7,21H,11H2,1H3.
What are the key properties of 2-[4-[(2-methylpyrazol-3-yl)methoxy]anilino]ethene-1,1,2-tricarbonitrile?
2-[4-[(2-methylpyrazol-3-yl)methoxy]anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 304.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpyrazol-3-yl)methoxy]anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).