2-benzoyl-3-(4-pyrazol-1-ylphenyl)prop-2-enenitrile

C19H13N3O — CID 68689114

IUPAC2-benzoyl-3-(4-pyrazol-1-ylphenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(-n2cccn2)cc1)C(=O)c1ccccc1
InChIInChI=1S/C19H13N3O/c20-14-17(19(23)16-5-2-1-3-6-16)13-15-7-9-18(10-8-15)22-12-4-11-21-22/h1-13H
InChIKeyKEBFMBHBFNVEPG-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.66
Rot. Bonds4

About 2-benzoyl-3-(4-pyrazol-1-ylphenyl)prop-2-enenitrile

2-benzoyl-3-(4-pyrazol-1-ylphenyl)prop-2-enenitrile (PubChem CID 68689114) has the molecular formula C19H13N3O and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-benzoyl-3-(4-pyrazol-1-ylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-benzoyl-3-(4-pyrazol-1-ylphenyl)prop-2-enenitrile
PubChem CID68689114
Molecular FormulaC19H13N3O
Molecular Weight299.33 g/mol
Exact Mass299.11
IUPAC Name2-benzoyl-3-(4-pyrazol-1-ylphenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(-n2cccn2)cc1)C(=O)c1ccccc1
InChIInChI=1S/C19H13N3O/c20-14-17(19(23)16-5-2-1-3-6-16)13-15-7-9-18(10-8-15)22-12-4-11-21-22/h1-13H
InChIKeyKEBFMBHBFNVEPG-UHFFFAOYSA-N
XLogP3.66
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 3977368
4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 5388647
3-(4-aminophenyl)-2-benzoylprop-2-enenitrile
CID 58543575
(E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 5388631
(E)-2-benzoyl-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile
CID 21381885
(E)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 12735895
(Z)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 44725770
(E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile
CID 21381872
(E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile
CID 21381998
(E)-3-(1-phenylpyrazol-4-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 9335058
(E)-2-(furan-2-carbonyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
CID 9336182
(E)-2-(2,6-dichlorobenzoyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile
CID 134040824

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-3-(4-pyrazol-1-ylphenyl)prop-2-enenitrile?
The IUPAC name of 2-benzoyl-3-(4-pyrazol-1-ylphenyl)prop-2-enenitrile (CID 68689114) is 2-benzoyl-3-(4-pyrazol-1-ylphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-benzoyl-3-(4-pyrazol-1-ylphenyl)prop-2-enenitrile?
The canonical SMILES for 2-benzoyl-3-(4-pyrazol-1-ylphenyl)prop-2-enenitrile is N#CC(=Cc1ccc(-n2cccn2)cc1)C(=O)c1ccccc1.
What is the InChIKey of 2-benzoyl-3-(4-pyrazol-1-ylphenyl)prop-2-enenitrile?
The InChIKey is KEBFMBHBFNVEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O/c20-14-17(19(23)16-5-2-1-3-6-16)13-15-7-9-18(10-8-15)22-12-4-11-21-22/h1-13H.
What are the key properties of 2-benzoyl-3-(4-pyrazol-1-ylphenyl)prop-2-enenitrile?
2-benzoyl-3-(4-pyrazol-1-ylphenyl)prop-2-enenitrile has a molecular weight of 299.33 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-3-(4-pyrazol-1-ylphenyl)prop-2-enenitrile is sourced from PubChem (CID 68689114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).