(E)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide

C20H16N4O2 — CID 51099796

IUPAC(E)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)Nc1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C20H16N4O2/c25-19(23-16-8-7-15-12-21-20(26)18(15)10-16)9-6-14-11-22-24(13-14)17-4-2-1-3-5-17/h1-11,13H,12H2,(H,21,26)(H,23,25)/b9-6+
InChIKeyKOCDPAFNKSLDES-RMKNXTFCSA-N
MW344.37 g/mol
LogP2.77
Rot. Bonds4

About (E)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide

(E)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 51099796) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is (E)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID51099796
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name(E)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)Nc1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C20H16N4O2/c25-19(23-16-8-7-15-12-21-20(26)18(15)10-16)9-6-14-11-22-24(13-14)17-4-2-1-3-5-17/h1-11,13H,12H2,(H,21,26)(H,23,25)/b9-6+
InChIKeyKOCDPAFNKSLDES-RMKNXTFCSA-N
XLogP2.77
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-phenylpyrazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217328
(E)-3-(1-phenylpyrazol-4-yl)-N-(6-pyrazol-1-yl-3-pyridinyl)prop-2-enamide
CID 55560332
(E)-N-(3-methylsulfanylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9072683
(E)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 8589933
(E)-N-(3-nitrophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9070905
(E)-3-(1-phenylpyrazol-4-yl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 46535526
(E)-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 27163859
(E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 55414815
(E)-N-(3-methyl-4-pyridin-3-yloxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 60581339
ethyl (E)-3-[4-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate
CID 27902755
3-[2-(difluoromethoxy)phenyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)prop-2-enamide
CID 103599180
ethyl 1-methyl-4-[[(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]pyrrole-2-carboxylate
CID 97359534

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide (CID 51099796) is (E)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide is O=C(/C=C/c1cnn(-c2ccccc2)c1)Nc1ccc2c(c1)C(=O)NC2.
What is the InChIKey of (E)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is KOCDPAFNKSLDES-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H16N4O2/c25-19(23-16-8-7-15-12-21-20(26)18(15)10-16)9-6-14-11-22-24(13-14)17-4-2-1-3-5-17/h1-11,13H,12H2,(H,21,26)(H,23,25)/b9-6+.
What are the key properties of (E)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 344.37 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 51099796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).