2-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile

C11H9N5 — CID 2309217

IUPAC2-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile
SMILESCc1nn(CCC#N)cc1C=C(C#N)C#N
InChIInChI=1S/C11H9N5/c1-9-11(5-10(6-13)7-14)8-16(15-9)4-2-3-12/h5,8H,2,4H2,1H3
InChIKeyXRBDMOMNHHNSQY-UHFFFAOYSA-N
MW211.23 g/mol
LogP1.54
Rot. Bonds3

About 2-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile

2-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile (PubChem CID 2309217) has the molecular formula C11H9N5 and a molecular weight of 211.23 g/mol. Its IUPAC name is 2-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile
PubChem CID2309217
Molecular FormulaC11H9N5
Molecular Weight211.23 g/mol
Exact Mass211.09
IUPAC Name2-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile
SMILESCc1nn(CCC#N)cc1C=C(C#N)C#N
InChIInChI=1S/C11H9N5/c1-9-11(5-10(6-13)7-14)8-16(15-9)4-2-3-12/h5,8H,2,4H2,1H3
InChIKeyXRBDMOMNHHNSQY-UHFFFAOYSA-N
XLogP1.54
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile (CID 2309217) is 2-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile is Cc1nn(CCC#N)cc1C=C(C#N)C#N.
What is the InChIKey of 2-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile?
The InChIKey is XRBDMOMNHHNSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5/c1-9-11(5-10(6-13)7-14)8-16(15-9)4-2-3-12/h5,8H,2,4H2,1H3.
What are the key properties of 2-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile?
2-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile has a molecular weight of 211.23 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile is sourced from PubChem (CID 2309217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).