(Z)-2-cyano-3-[3-(4-methoxyphenyl)pyrazolidin-4-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

C21H19F3N4O2 — CID 52990182

IUPAC(Z)-2-cyano-3-[3-(4-methoxyphenyl)pyrazolidin-4-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1ccc(C2NNCC2/C=C(/C#N)C(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N4O2/c1-30-16-8-6-13(7-9-16)19-15(12-26-28-19)10-14(11-25)20(29)27-18-5-3-2-4-17(18)21(22,23)24/h2-10,15,19,26,28H,12H2,1H3,(H,27,29)/b14-10-
InChIKeyUUMCUZGHCLOBFK-UVTDQMKNSA-N
MW416.40 g/mol
LogP3.57
Rot. Bonds5

About (Z)-2-cyano-3-[3-(4-methoxyphenyl)pyrazolidin-4-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-2-cyano-3-[3-(4-methoxyphenyl)pyrazolidin-4-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 52990182) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-(4-methoxyphenyl)pyrazolidin-4-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[3-(4-methoxyphenyl)pyrazolidin-4-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID52990182
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name(Z)-2-cyano-3-[3-(4-methoxyphenyl)pyrazolidin-4-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1ccc(C2NNCC2/C=C(/C#N)C(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N4O2/c1-30-16-8-6-13(7-9-16)19-15(12-26-28-19)10-14(11-25)20(29)27-18-5-3-2-4-17(18)21(22,23)24/h2-10,15,19,26,28H,12H2,1H3,(H,27,29)/b14-10-
InChIKeyUUMCUZGHCLOBFK-UVTDQMKNSA-N
XLogP3.57
TPSA86.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.57
H-Bond Donors ≤ 53
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)-2-cyano-3-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 729037
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108828372
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108840637
(Z)-2-cyano-3-[3-(3-methoxyphenyl)pyrazolidin-4-yl]-N-(2-phenylethyl)prop-2-enamide
CID 52989571
(E)-2-cyano-3-(2-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19175785
(E)-2-cyano-N-[2-(trifluoromethyl)phenyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 27103001
(Z)-2-cyano-3-(4-fluorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 47005743
(E)-3-(4-butoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19175521
(E)-2-cyano-3-(4-propoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19177181
2-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 668862
(Z)-2-cyano-3-(cycloheptylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823015
(Z)-2-cyano-3-(4-iodoanilino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823040

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3-(4-methoxyphenyl)pyrazolidin-4-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[3-(4-methoxyphenyl)pyrazolidin-4-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (CID 52990182) is (Z)-2-cyano-3-[3-(4-methoxyphenyl)pyrazolidin-4-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[3-(4-methoxyphenyl)pyrazolidin-4-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[3-(4-methoxyphenyl)pyrazolidin-4-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is COc1ccc(C2NNCC2/C=C(/C#N)C(=O)Nc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of (Z)-2-cyano-3-[3-(4-methoxyphenyl)pyrazolidin-4-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is UUMCUZGHCLOBFK-UVTDQMKNSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-30-16-8-6-13(7-9-16)19-15(12-26-28-19)10-14(11-25)20(29)27-18-5-3-2-4-17(18)21(22,23)24/h2-10,15,19,26,28H,12H2,1H3,(H,27,29)/b14-10-.
What are the key properties of (Z)-2-cyano-3-[3-(4-methoxyphenyl)pyrazolidin-4-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-2-cyano-3-[3-(4-methoxyphenyl)pyrazolidin-4-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 416.40 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[3-(4-methoxyphenyl)pyrazolidin-4-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 52990182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).