(E)-2-cyano-3-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide

C19H20N4O3 — CID 21216263

IUPAC(E)-2-cyano-3-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCC1=NN(c2ccccc2)C(=O)C1/C=C(\C#N)C(=O)NCC1CCCO1
InChIInChI=1S/C19H20N4O3/c1-13-17(19(25)23(22-13)15-6-3-2-4-7-15)10-14(11-20)18(24)21-12-16-8-5-9-26-16/h2-4,6-7,10,16-17H,5,8-9,12H2,1H3,(H,21,24)/b14-10+
InChIKeyJADAURZBQGCQFB-GXDHUFHOSA-N
MW352.39 g/mol
LogP1.77
Rot. Bonds5

About (E)-2-cyano-3-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide

(E)-2-cyano-3-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 21216263) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is (E)-2-cyano-3-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID21216263
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name(E)-2-cyano-3-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCC1=NN(c2ccccc2)C(=O)C1/C=C(\C#N)C(=O)NCC1CCCO1
InChIInChI=1S/C19H20N4O3/c1-13-17(19(25)23(22-13)15-6-3-2-4-7-15)10-14(11-20)18(24)21-12-16-8-5-9-26-16/h2-4,6-7,10,16-17H,5,8-9,12H2,1H3,(H,21,24)/b14-10+
InChIKeyJADAURZBQGCQFB-GXDHUFHOSA-N
XLogP1.77
TPSA94.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.77
H-Bond Donors ≤ 51
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'}

Analyze (E)-2-cyano-3-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
(Z)-3-(4-anilinoanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839316
(2E,4E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-5-phenylpenta-2,4-dienamide
CID 1350623
2-cyano-N-(oxolan-2-ylmethyl)-3-pyridin-4-ylprop-2-enamide
CID 3743804
(Z)-2-cyano-3-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 789351
(Z)-2-cyano-3-(dibenzylamino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839300
(Z)-2-cyano-3-(2-methyl-2,3-dihydroindol-1-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839392
(E)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 2549927
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27527072
(E)-2-cyano-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 9334358
(E)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 40656190
methyl 3-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]benzoate
CID 108839451

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 21216263) is (E)-2-cyano-3-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide is CC1=NN(c2ccccc2)C(=O)C1/C=C(\C#N)C(=O)NCC1CCCO1.
What is the InChIKey of (E)-2-cyano-3-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is JADAURZBQGCQFB-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-13-17(19(25)23(22-13)15-6-3-2-4-7-15)10-14(11-20)18(24)21-12-16-8-5-9-26-16/h2-4,6-7,10,16-17H,5,8-9,12H2,1H3,(H,21,24)/b14-10+.
What are the key properties of (E)-2-cyano-3-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
(E)-2-cyano-3-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 352.39 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 21216263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).