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

C16H11N5 — CID 2309213

IUPAC2-[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylidene]propanedinitrile
SMILESN#CCCn1cc(C=C(C#N)C#N)c(-c2ccccc2)n1
InChIInChI=1S/C16H11N5/c17-7-4-8-21-12-15(9-13(10-18)11-19)16(20-21)14-5-2-1-3-6-14/h1-3,5-6,9,12H,4,8H2
InChIKeyLGNGVPBNLBVAOB-UHFFFAOYSA-N
MW273.30 g/mol
LogP2.89
Rot. Bonds4

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

2-[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylidene]propanedinitrile (PubChem CID 2309213) has the molecular formula C16H11N5 and a molecular weight of 273.30 g/mol. Its IUPAC name is 2-[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylidene]propanedinitrile
PubChem CID2309213
Molecular FormulaC16H11N5
Molecular Weight273.30 g/mol
Exact Mass273.10
IUPAC Name2-[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylidene]propanedinitrile
SMILESN#CCCn1cc(C=C(C#N)C#N)c(-c2ccccc2)n1
InChIInChI=1S/C16H11N5/c17-7-4-8-21-12-15(9-13(10-18)11-19)16(20-21)14-5-2-1-3-6-14/h1-3,5-6,9,12H,4,8H2
InChIKeyLGNGVPBNLBVAOB-UHFFFAOYSA-N
XLogP2.89
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylidene]propanedinitrile (CID 2309213) is 2-[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylidene]propanedinitrile is N#CCCn1cc(C=C(C#N)C#N)c(-c2ccccc2)n1.
What is the InChIKey of 2-[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylidene]propanedinitrile?
The InChIKey is LGNGVPBNLBVAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5/c17-7-4-8-21-12-15(9-13(10-18)11-19)16(20-21)14-5-2-1-3-6-14/h1-3,5-6,9,12H,4,8H2.
What are the key properties of 2-[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylidene]propanedinitrile?
2-[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylidene]propanedinitrile has a molecular weight of 273.30 g/mol, XLogP of 2.89, 4 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-phenylpyrazol-4-yl]methylidene]propanedinitrile is sourced from PubChem (CID 2309213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).