(E)-3-(1,3-diphenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide

C23H23N3O2 — CID 42992214

IUPAC(E)-3-(1,3-diphenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)NCC1CCCO1
InChIInChI=1S/C23H23N3O2/c27-22(24-16-21-12-7-15-28-21)14-13-19-17-26(20-10-5-2-6-11-20)25-23(19)18-8-3-1-4-9-18/h1-6,8-11,13-14,17,21H,7,12,15-16H2,(H,24,27)/b14-13+
InChIKeyXTACBJFJZBVSTM-BUHFOSPRSA-N
MW373.46 g/mol
LogP3.85
Rot. Bonds6

About (E)-3-(1,3-diphenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide

(E)-3-(1,3-diphenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 42992214) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is (E)-3-(1,3-diphenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-diphenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID42992214
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name(E)-3-(1,3-diphenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)NCC1CCCO1
InChIInChI=1S/C23H23N3O2/c27-22(24-16-21-12-7-15-28-21)14-13-19-17-26(20-10-5-2-6-11-20)25-23(19)18-8-3-1-4-9-18/h1-6,8-11,13-14,17,21H,7,12,15-16H2,(H,24,27)/b14-13+
InChIKeyXTACBJFJZBVSTM-BUHFOSPRSA-N
XLogP3.85
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
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-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 2576244
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 43016025
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3413145
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27527072
N-[(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-en-2-yl]-4-methoxybenzamide
CID 41042761
N-[(E)-3-oxo-3-(oxolan-2-ylmethylamino)-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide
CID 45148487
N-[(E)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide
CID 35339192
N-[3-oxo-3-(oxolan-2-ylmethylamino)-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide
CID 4054794
2-[1-(1,3-diphenylpyrazole-4-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 46377846
(E)-N-(cyclopropylmethyl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 46543381
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 2593655
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 23876125

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-diphenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-diphenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 42992214) is (E)-3-(1,3-diphenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-diphenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-diphenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)NCC1CCCO1.
What is the InChIKey of (E)-3-(1,3-diphenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is XTACBJFJZBVSTM-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H23N3O2/c27-22(24-16-21-12-7-15-28-21)14-13-19-17-26(20-10-5-2-6-11-20)25-23(19)18-8-3-1-4-9-18/h1-6,8-11,13-14,17,21H,7,12,15-16H2,(H,24,27)/b14-13+.
What are the key properties of (E)-3-(1,3-diphenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
(E)-3-(1,3-diphenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 373.46 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-diphenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 42992214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).