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

C22H24N4O2 — CID 52989571

IUPAC(Z)-2-cyano-3-[3-(3-methoxyphenyl)pyrazolidin-4-yl]-N-(2-phenylethyl)prop-2-enamide
SMILESCOc1cccc(C2NNCC2/C=C(/C#N)C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C22H24N4O2/c1-28-20-9-5-8-17(13-20)21-19(15-25-26-21)12-18(14-23)22(27)24-11-10-16-6-3-2-4-7-16/h2-9,12-13,19,21,25-26H,10-11,15H2,1H3,(H,24,27)/b18-12-
InChIKeyMXTLMKCHXNNHMT-PDGQHHTCSA-N
MW376.46 g/mol
LogP2.27
Rot. Bonds7

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

(Z)-2-cyano-3-[3-(3-methoxyphenyl)pyrazolidin-4-yl]-N-(2-phenylethyl)prop-2-enamide (PubChem CID 52989571) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-(3-methoxyphenyl)pyrazolidin-4-yl]-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[3-(3-methoxyphenyl)pyrazolidin-4-yl]-N-(2-phenylethyl)prop-2-enamide
PubChem CID52989571
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name(Z)-2-cyano-3-[3-(3-methoxyphenyl)pyrazolidin-4-yl]-N-(2-phenylethyl)prop-2-enamide
SMILESCOc1cccc(C2NNCC2/C=C(/C#N)C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C22H24N4O2/c1-28-20-9-5-8-17(13-20)21-19(15-25-26-21)12-18(14-23)22(27)24-11-10-16-6-3-2-4-7-16/h2-9,12-13,19,21,25-26H,10-11,15H2,1H3,(H,24,27)/b18-12-
InChIKeyMXTLMKCHXNNHMT-PDGQHHTCSA-N
XLogP2.27
TPSA86.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.27
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

(Z)-2-cyano-3-[3-(4-methoxyphenyl)pyrazolidin-4-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 52990182
(Z)-2-cyano-3-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)prop-2-enamide
CID 108835102
(Z)-3-(N-benzylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838971
(E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 7459691
(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882
(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840948
(Z)-2-cyano-3-[(3-fluorophenyl)methylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839086
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838876
(Z)-3-(2-tert-butylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838994
(Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126246844
(Z)-N-butyl-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide
CID 108833876
2-(3-methoxyphenyl)azetidine-3-carboxylic acid
CID 105460068

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3-(3-methoxyphenyl)pyrazolidin-4-yl]-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[3-(3-methoxyphenyl)pyrazolidin-4-yl]-N-(2-phenylethyl)prop-2-enamide (CID 52989571) is (Z)-2-cyano-3-[3-(3-methoxyphenyl)pyrazolidin-4-yl]-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[3-(3-methoxyphenyl)pyrazolidin-4-yl]-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[3-(3-methoxyphenyl)pyrazolidin-4-yl]-N-(2-phenylethyl)prop-2-enamide is COc1cccc(C2NNCC2/C=C(/C#N)C(=O)NCCc2ccccc2)c1.
What is the InChIKey of (Z)-2-cyano-3-[3-(3-methoxyphenyl)pyrazolidin-4-yl]-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is MXTLMKCHXNNHMT-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-28-20-9-5-8-17(13-20)21-19(15-25-26-21)12-18(14-23)22(27)24-11-10-16-6-3-2-4-7-16/h2-9,12-13,19,21,25-26H,10-11,15H2,1H3,(H,24,27)/b18-12-.
What are the key properties of (Z)-2-cyano-3-[3-(3-methoxyphenyl)pyrazolidin-4-yl]-N-(2-phenylethyl)prop-2-enamide?
(Z)-2-cyano-3-[3-(3-methoxyphenyl)pyrazolidin-4-yl]-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 376.46 g/mol, XLogP of 2.27, 7 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-(3-methoxyphenyl)pyrazolidin-4-yl]-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 52989571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).