2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile

C14H10N4O — CID 2741481

IUPAC2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile
SMILESCOc1ccc(-c2[nH]ncc2C=C(C#N)C#N)cc1
InChIInChI=1S/C14H10N4O/c1-19-13-4-2-11(3-5-13)14-12(9-17-18-14)6-10(7-15)8-16/h2-6,9H,1H3,(H,17,18)
InChIKeyAANOBVXOVSFVEY-UHFFFAOYSA-N
MW250.26 g/mol
LogP2.52
Rot. Bonds3

About 2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile

2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile (PubChem CID 2741481) has the molecular formula C14H10N4O and a molecular weight of 250.26 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile
PubChem CID2741481
Molecular FormulaC14H10N4O
Molecular Weight250.26 g/mol
Exact Mass250.09
IUPAC Name2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile
SMILESCOc1ccc(-c2[nH]ncc2C=C(C#N)C#N)cc1
InChIInChI=1S/C14H10N4O/c1-19-13-4-2-11(3-5-13)14-12(9-17-18-14)6-10(7-15)8-16/h2-6,9H,1H3,(H,17,18)
InChIKeyAANOBVXOVSFVEY-UHFFFAOYSA-N
XLogP2.52
TPSA85.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile (CID 2741481) is 2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile is COc1ccc(-c2[nH]ncc2C=C(C#N)C#N)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile?
The InChIKey is AANOBVXOVSFVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O/c1-19-13-4-2-11(3-5-13)14-12(9-17-18-14)6-10(7-15)8-16/h2-6,9H,1H3,(H,17,18).
What are the key properties of 2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile?
2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile has a molecular weight of 250.26 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile is sourced from PubChem (CID 2741481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).