2-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]propanedinitrile

C17H16N4 — CID 126002164

IUPAC2-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]propanedinitrile
SMILESCc1ccc(-n2nc(C)c(C=C(C#N)C#N)c2C)c(C)c1
InChIInChI=1S/C17H16N4/c1-11-5-6-17(12(2)7-11)21-14(4)16(13(3)20-21)8-15(9-18)10-19/h5-8H,1-4H3
InChIKeyAVYYYDLWOCNOJB-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.54
Rot. Bonds2

About 2-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]propanedinitrile

2-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]propanedinitrile (PubChem CID 126002164) has the molecular formula C17H16N4 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]propanedinitrile
PubChem CID126002164
Molecular FormulaC17H16N4
Molecular Weight276.34 g/mol
Exact Mass276.14
IUPAC Name2-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]propanedinitrile
SMILESCc1ccc(-n2nc(C)c(C=C(C#N)C#N)c2C)c(C)c1
InChIInChI=1S/C17H16N4/c1-11-5-6-17(12(2)7-11)21-14(4)16(13(3)20-21)8-15(9-18)10-19/h5-8H,1-4H3
InChIKeyAVYYYDLWOCNOJB-UHFFFAOYSA-N
XLogP3.54
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile
CID 3771083
1-(2,4-dimethylphenyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 39348257
4-cyano-1-(2,4-dimethylphenyl)-3-methylpyrazole-5-sulfonamide
CID 116647246
N-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 61271721
2-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile
CID 2635616
1-(2,5-dimethylphenyl)-3,5-dimethylpyrazole-4-carbonitrile
CID 39246638
2-(1H-benzimidazol-2-yl)-3-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile
CID 2892602
N-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 61271722
2-[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
CID 79225696
3-[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropan-1-amine
CID 79225551
(NE)-N-[[3,5-dimethyl-1-(3-methylphenyl)pyrazol-4-yl]methylidene]hydroxylamine
CID 25220563
1-(2,4-dimethylphenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one
CID 4988577

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]propanedinitrile (CID 126002164) is 2-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]propanedinitrile is Cc1ccc(-n2nc(C)c(C=C(C#N)C#N)c2C)c(C)c1.
What is the InChIKey of 2-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]propanedinitrile?
The InChIKey is AVYYYDLWOCNOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4/c1-11-5-6-17(12(2)7-11)21-14(4)16(13(3)20-21)8-15(9-18)10-19/h5-8H,1-4H3.
What are the key properties of 2-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]propanedinitrile?
2-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]propanedinitrile has a molecular weight of 276.34 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]propanedinitrile is sourced from PubChem (CID 126002164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).