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

C17H13N5 — CID 3155210

IUPAC2-[[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]methylidene]propanedinitrile
SMILESCc1ccc(-c2nn(CCC#N)cc2C=C(C#N)C#N)cc1
InChIInChI=1S/C17H13N5/c1-13-3-5-15(6-4-13)17-16(9-14(10-19)11-20)12-22(21-17)8-2-7-18/h3-6,9,12H,2,8H2,1H3
InChIKeyQWQZEAKEHTTZEC-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.20
Rot. Bonds4

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

2-[[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]methylidene]propanedinitrile (PubChem CID 3155210) has the molecular formula C17H13N5 and a molecular weight of 287.33 g/mol. Its IUPAC name is 2-[[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]methylidene]propanedinitrile
PubChem CID3155210
Molecular FormulaC17H13N5
Molecular Weight287.33 g/mol
Exact Mass287.12
IUPAC Name2-[[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]methylidene]propanedinitrile
SMILESCc1ccc(-c2nn(CCC#N)cc2C=C(C#N)C#N)cc1
InChIInChI=1S/C17H13N5/c1-13-3-5-15(6-4-13)17-16(9-14(10-19)11-20)12-22(21-17)8-2-7-18/h3-6,9,12H,2,8H2,1H3
InChIKeyQWQZEAKEHTTZEC-UHFFFAOYSA-N
XLogP3.20
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.20
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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Related Compounds

CID 54567
CID 54567
CID 21219157
CID 21219157
CID 137946
CID 137946
CID 8834695
CID 8834695
CID 43817898
CID 43817898
CID 137631806
CID 137631806
CID 3659088
CID 3659088
CID 5303281
CID 5303281
CID 6894324
CID 6894324
CID 6899913
CID 6899913
CID 16190778
CID 16190778
CID 700979
CID 700979

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]methylidene]propanedinitrile (CID 3155210) is 2-[[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]methylidene]propanedinitrile is Cc1ccc(-c2nn(CCC#N)cc2C=C(C#N)C#N)cc1.
What is the InChIKey of 2-[[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]methylidene]propanedinitrile?
The InChIKey is QWQZEAKEHTTZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5/c1-13-3-5-15(6-4-13)17-16(9-14(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-methylphenyl)pyrazol-4-yl]methylidene]propanedinitrile?
2-[[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]methylidene]propanedinitrile has a molecular weight of 287.33 g/mol, XLogP of 3.20, 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-(4-methylphenyl)pyrazol-4-yl]methylidene]propanedinitrile is sourced from PubChem (CID 3155210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).