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

C17H13N5O — CID 2389775

IUPAC2-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile
SMILESCOc1ccc(-c2nn(CCC#N)cc2C=C(C#N)C#N)cc1
InChIInChI=1S/C17H13N5O/c1-23-16-5-3-14(4-6-16)17-15(9-13(10-19)11-20)12-22(21-17)8-2-7-18/h3-6,9,12H,2,8H2,1H3
InChIKeyIKMDIJVCWXJXNI-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.90
Rot. Bonds5

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

2-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile (PubChem CID 2389775) has the molecular formula C17H13N5O and a molecular weight of 303.33 g/mol. Its IUPAC name is 2-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile
PubChem CID2389775
Molecular FormulaC17H13N5O
Molecular Weight303.33 g/mol
Exact Mass303.11
IUPAC Name2-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile
SMILESCOc1ccc(-c2nn(CCC#N)cc2C=C(C#N)C#N)cc1
InChIInChI=1S/C17H13N5O/c1-23-16-5-3-14(4-6-16)17-15(9-13(10-19)11-20)12-22(21-17)8-2-7-18/h3-6,9,12H,2,8H2,1H3
InChIKeyIKMDIJVCWXJXNI-UHFFFAOYSA-N
XLogP2.90
TPSA98.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.90
H-Bond Donors ≤ 50
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-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile (CID 2389775) is 2-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile is COc1ccc(-c2nn(CCC#N)cc2C=C(C#N)C#N)cc1.
What is the InChIKey of 2-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile?
The InChIKey is IKMDIJVCWXJXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O/c1-23-16-5-3-14(4-6-16)17-15(9-13(10-19)11-20)12-22(21-17)8-2-7-18/h3-6,9,12H,2,8H2,1H3.
What are the key properties of 2-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile?
2-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile has a molecular weight of 303.33 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile is sourced from PubChem (CID 2389775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).