2-[[4-[(1,5-dimethylpyrazol-4-yl)methoxy]anilino]methylidene]propanedinitrile

C16H15N5O — CID 168543561

IUPAC2-[[4-[(1,5-dimethylpyrazol-4-yl)methoxy]anilino]methylidene]propanedinitrile
SMILESCc1c(COc2ccc(NC=C(C#N)C#N)cc2)cnn1C
InChIInChI=1S/C16H15N5O/c1-12-14(10-20-21(12)2)11-22-16-5-3-15(4-6-16)19-9-13(7-17)8-18/h3-6,9-10,19H,11H2,1-2H3
InChIKeyJLEVPKYZZWHCQY-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.65
Rot. Bonds5

About 2-[[4-[(1,5-dimethylpyrazol-4-yl)methoxy]anilino]methylidene]propanedinitrile

2-[[4-[(1,5-dimethylpyrazol-4-yl)methoxy]anilino]methylidene]propanedinitrile (PubChem CID 168543561) has the molecular formula C16H15N5O and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-[[4-[(1,5-dimethylpyrazol-4-yl)methoxy]anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[(1,5-dimethylpyrazol-4-yl)methoxy]anilino]methylidene]propanedinitrile
PubChem CID168543561
Molecular FormulaC16H15N5O
Molecular Weight293.33 g/mol
Exact Mass293.13
IUPAC Name2-[[4-[(1,5-dimethylpyrazol-4-yl)methoxy]anilino]methylidene]propanedinitrile
SMILESCc1c(COc2ccc(NC=C(C#N)C#N)cc2)cnn1C
InChIInChI=1S/C16H15N5O/c1-12-14(10-20-21(12)2)11-22-16-5-3-15(4-6-16)19-9-13(7-17)8-18/h3-6,9-10,19H,11H2,1-2H3
InChIKeyJLEVPKYZZWHCQY-UHFFFAOYSA-N
XLogP2.65
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[4-[(1,5-dimethylpyrazol-4-yl)methoxy]anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[(1,5-dimethylpyrazol-4-yl)methoxy]anilino]methylidene]propanedinitrile (CID 168543561) is 2-[[4-[(1,5-dimethylpyrazol-4-yl)methoxy]anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[(1,5-dimethylpyrazol-4-yl)methoxy]anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[(1,5-dimethylpyrazol-4-yl)methoxy]anilino]methylidene]propanedinitrile is Cc1c(COc2ccc(NC=C(C#N)C#N)cc2)cnn1C.
What is the InChIKey of 2-[[4-[(1,5-dimethylpyrazol-4-yl)methoxy]anilino]methylidene]propanedinitrile?
The InChIKey is JLEVPKYZZWHCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O/c1-12-14(10-20-21(12)2)11-22-16-5-3-15(4-6-16)19-9-13(7-17)8-18/h3-6,9-10,19H,11H2,1-2H3.
What are the key properties of 2-[[4-[(1,5-dimethylpyrazol-4-yl)methoxy]anilino]methylidene]propanedinitrile?
2-[[4-[(1,5-dimethylpyrazol-4-yl)methoxy]anilino]methylidene]propanedinitrile has a molecular weight of 293.33 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1,5-dimethylpyrazol-4-yl)methoxy]anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168543561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).