(E)-2-cyano-3-(1-phenylpyrazol-4-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

C20H13F3N4O — CID 27395232

IUPAC(E)-2-cyano-3-(1-phenylpyrazol-4-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1cnn(-c2ccccc2)c1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H13F3N4O/c21-20(22,23)17-8-4-5-9-18(17)26-19(28)15(11-24)10-14-12-25-27(13-14)16-6-2-1-3-7-16/h1-10,12-13H,(H,26,28)/b15-10+
InChIKeyZMGVXMVNVQLSKD-XNTDXEJSSA-N
MW382.35 g/mol
LogP4.44
Rot. Bonds4

About (E)-2-cyano-3-(1-phenylpyrazol-4-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

(E)-2-cyano-3-(1-phenylpyrazol-4-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 27395232) has the molecular formula C20H13F3N4O and a molecular weight of 382.35 g/mol. Its IUPAC name is (E)-2-cyano-3-(1-phenylpyrazol-4-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(1-phenylpyrazol-4-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID27395232
Molecular FormulaC20H13F3N4O
Molecular Weight382.35 g/mol
Exact Mass382.10
IUPAC Name(E)-2-cyano-3-(1-phenylpyrazol-4-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1cnn(-c2ccccc2)c1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H13F3N4O/c21-20(22,23)17-8-4-5-9-18(17)26-19(28)15(11-24)10-14-12-25-27(13-14)16-6-2-1-3-7-16/h1-10,12-13H,(H,26,28)/b15-10+
InChIKeyZMGVXMVNVQLSKD-XNTDXEJSSA-N
XLogP4.44
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 54.44
H-Bond Donors ≤ 51
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

(Z)-2-cyano-3-(4-fluorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 47005743
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9030674
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9334323
(E)-2-cyano-N-cyclopropyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9334050
(E)-3-(1-phenylpyrazol-4-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 9335058
(E)-2-cyano-3-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 729037
2-[4-[(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]acetic acid
CID 6307896
(E)-2-cyano-N-(3-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 27394923
(E)-2-cyano-N-(4-ethoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 27818474
(Z)-2-cyano-3-(2-fluorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 51167138
(E)-3-(5-bromothiophen-3-yl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 55578568
(E)-3-(4-butoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19175521

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(1-phenylpyrazol-4-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(1-phenylpyrazol-4-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (CID 27395232) is (E)-2-cyano-3-(1-phenylpyrazol-4-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(1-phenylpyrazol-4-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(1-phenylpyrazol-4-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C\c1cnn(-c2ccccc2)c1)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of (E)-2-cyano-3-(1-phenylpyrazol-4-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is ZMGVXMVNVQLSKD-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H13F3N4O/c21-20(22,23)17-8-4-5-9-18(17)26-19(28)15(11-24)10-14-12-25-27(13-14)16-6-2-1-3-7-16/h1-10,12-13H,(H,26,28)/b15-10+.
What are the key properties of (E)-2-cyano-3-(1-phenylpyrazol-4-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-2-cyano-3-(1-phenylpyrazol-4-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 382.35 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(1-phenylpyrazol-4-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 27395232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).