4-[(E)-2-cyano-3-(3,5-dimethylpyrazol-1-yl)-3-oxoprop-1-enyl]benzonitrile

C16H12N4O — CID 126384661

IUPAC4-[(E)-2-cyano-3-(3,5-dimethylpyrazol-1-yl)-3-oxoprop-1-enyl]benzonitrile
SMILESCc1cc(C)n(C(=O)/C(C#N)=C/c2ccc(C#N)cc2)n1
InChIInChI=1S/C16H12N4O/c1-11-7-12(2)20(19-11)16(21)15(10-18)8-13-3-5-14(9-17)6-4-13/h3-8H,1-2H3/b15-8+
InChIKeyHCEZSQIZROZOKU-OVCLIPMQSA-N
MW276.30 g/mol
LogP2.62
Rot. Bonds2

About 4-[(E)-2-cyano-3-(3,5-dimethylpyrazol-1-yl)-3-oxoprop-1-enyl]benzonitrile

4-[(E)-2-cyano-3-(3,5-dimethylpyrazol-1-yl)-3-oxoprop-1-enyl]benzonitrile (PubChem CID 126384661) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-[(E)-2-cyano-3-(3,5-dimethylpyrazol-1-yl)-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-cyano-3-(3,5-dimethylpyrazol-1-yl)-3-oxoprop-1-enyl]benzonitrile
PubChem CID126384661
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name4-[(E)-2-cyano-3-(3,5-dimethylpyrazol-1-yl)-3-oxoprop-1-enyl]benzonitrile
SMILESCc1cc(C)n(C(=O)/C(C#N)=C/c2ccc(C#N)cc2)n1
InChIInChI=1S/C16H12N4O/c1-11-7-12(2)20(19-11)16(21)15(10-18)8-13-3-5-14(9-17)6-4-13/h3-8H,1-2H3/b15-8+
InChIKeyHCEZSQIZROZOKU-OVCLIPMQSA-N
XLogP2.62
TPSA82.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(E)-3-(3,4-dihydroxyphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126385934
(E)-3-(3,5-dibromo-4-methylphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126374913
(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-(2-iodophenyl)prop-2-enenitrile
CID 126393216
(E)-3-anthracen-9-yl-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126382224
(Z)-3-(2,4-diethoxyphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126382500
(E)-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126387429
(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126386906
(E)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126383239
(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enenitrile
CID 126393726
(Z)-2-cyano-3-(4-cyanophenyl)-N-ethylprop-2-enamide
CID 70588049
(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-methylphenyl)prop-2-enamide
CID 7265065
4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 5388647

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-cyano-3-(3,5-dimethylpyrazol-1-yl)-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-2-cyano-3-(3,5-dimethylpyrazol-1-yl)-3-oxoprop-1-enyl]benzonitrile (CID 126384661) is 4-[(E)-2-cyano-3-(3,5-dimethylpyrazol-1-yl)-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-cyano-3-(3,5-dimethylpyrazol-1-yl)-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-cyano-3-(3,5-dimethylpyrazol-1-yl)-3-oxoprop-1-enyl]benzonitrile is Cc1cc(C)n(C(=O)/C(C#N)=C/c2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[(E)-2-cyano-3-(3,5-dimethylpyrazol-1-yl)-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is HCEZSQIZROZOKU-OVCLIPMQSA-N. The full InChI is InChI=1S/C16H12N4O/c1-11-7-12(2)20(19-11)16(21)15(10-18)8-13-3-5-14(9-17)6-4-13/h3-8H,1-2H3/b15-8+.
What are the key properties of 4-[(E)-2-cyano-3-(3,5-dimethylpyrazol-1-yl)-3-oxoprop-1-enyl]benzonitrile?
4-[(E)-2-cyano-3-(3,5-dimethylpyrazol-1-yl)-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 276.30 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-cyano-3-(3,5-dimethylpyrazol-1-yl)-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 126384661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).