(2E)-4,4-dimethyl-2-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-oxopentanenitrile

C18H19N3O — CID 6128854

IUPAC(2E)-4,4-dimethyl-2-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-oxopentanenitrile
SMILESCc1ccc(-c2[nH]ncc2/C=C(\C#N)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C18H19N3O/c1-12-5-7-13(8-6-12)16-15(11-20-21-16)9-14(10-19)17(22)18(2,3)4/h5-9,11H,1-4H3,(H,20,21)/b14-9+
InChIKeyIIUNFIIJRJRTJT-NTEUORMPSA-N
MW293.37 g/mol
LogP3.91
Rot. Bonds3

About (2E)-4,4-dimethyl-2-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-oxopentanenitrile

(2E)-4,4-dimethyl-2-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-oxopentanenitrile (PubChem CID 6128854) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is (2E)-4,4-dimethyl-2-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-oxopentanenitrile.

Molecular Properties

Compound Name(2E)-4,4-dimethyl-2-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-oxopentanenitrile
PubChem CID6128854
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name(2E)-4,4-dimethyl-2-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-oxopentanenitrile
SMILESCc1ccc(-c2[nH]ncc2/C=C(\C#N)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C18H19N3O/c1-12-5-7-13(8-6-12)16-15(11-20-21-16)9-14(10-19)17(22)18(2,3)4/h5-9,11H,1-4H3,(H,20,21)/b14-9+
InChIKeyIIUNFIIJRJRTJT-NTEUORMPSA-N
XLogP3.91
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butyl (E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoate
CID 75413608
(E)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 6132282
(E)-2-cyano-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 40559357
ethyl 2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoate
CID 110209154
(Z)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 40609317
N-(2-chloro-5-nitrophenyl)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 51570841
(Z)-2-cyano-N-(3-methylphenyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 18806970
N-(4-acetamidophenyl)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 55477518
(Z)-N-(4-chlorophenyl)-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 17368978
(Z)-3-[5-(4-bromophenyl)-1H-pyrazol-4-yl]-N-butan-2-yl-2-cyanoprop-2-enamide
CID 47079815
(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 17277532
2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile
CID 17373237

Frequently Asked Questions

What is the IUPAC name of (2E)-4,4-dimethyl-2-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-oxopentanenitrile?
The IUPAC name of (2E)-4,4-dimethyl-2-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-oxopentanenitrile (CID 6128854) is (2E)-4,4-dimethyl-2-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-oxopentanenitrile.
What is the SMILES notation for (2E)-4,4-dimethyl-2-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-oxopentanenitrile?
The canonical SMILES for (2E)-4,4-dimethyl-2-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-oxopentanenitrile is Cc1ccc(-c2[nH]ncc2/C=C(\C#N)C(=O)C(C)(C)C)cc1.
What is the InChIKey of (2E)-4,4-dimethyl-2-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-oxopentanenitrile?
The InChIKey is IIUNFIIJRJRTJT-NTEUORMPSA-N. The full InChI is InChI=1S/C18H19N3O/c1-12-5-7-13(8-6-12)16-15(11-20-21-16)9-14(10-19)17(22)18(2,3)4/h5-9,11H,1-4H3,(H,20,21)/b14-9+.
What are the key properties of (2E)-4,4-dimethyl-2-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-oxopentanenitrile?
(2E)-4,4-dimethyl-2-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-oxopentanenitrile has a molecular weight of 293.37 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4,4-dimethyl-2-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-oxopentanenitrile is sourced from PubChem (CID 6128854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).