(4E)-4-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one

C25H24N4O2 — CID 2312359

IUPAC(4E)-4-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=C1/N=C(c2ccccc2)OC1=O
InChIInChI=1S/C25H24N4O2/c1-18-21(17-22-25(30)31-23(26-22)19-11-5-2-6-12-19)24(28-15-9-4-10-16-28)29(27-18)20-13-7-3-8-14-20/h2-3,5-8,11-14,17H,4,9-10,15-16H2,1H3/b22-17+
InChIKeyNNMXTYUWNQCYJB-OQKWZONESA-N
MW412.49 g/mol
LogP4.52
Rot. Bonds4

About (4E)-4-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one

(4E)-4-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 2312359) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is (4E)-4-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
PubChem CID2312359
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name(4E)-4-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=C1/N=C(c2ccccc2)OC1=O
InChIInChI=1S/C25H24N4O2/c1-18-21(17-22-25(30)31-23(26-22)19-11-5-2-6-12-19)24(28-15-9-4-10-16-28)29(27-18)20-13-7-3-8-14-20/h2-3,5-8,11-14,17H,4,9-10,15-16H2,1H3/b22-17+
InChIKeyNNMXTYUWNQCYJB-OQKWZONESA-N
XLogP4.52
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-(4-fluorophenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 2327951
(4Z)-2-(4-methylphenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 2328158
(4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2328636
(4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-5-one
CID 2328634
2-(3,4-Dimethoxyphenyl)-4-[(3-methyl-1-phenyl-5-piperidylpyrazol-4-yl)methylen e]-1,3-oxazolin-5-one
CID 1594594
N,N-diethyl-3-[(4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide
CID 2328577
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-2-phenylmethoxyacetamide
CID 46079297
2-(Benzyloxy)-N-{[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-YL)-1H-pyrazol-4-YL]methyl}-N-(3-methylbutyl)acetamide
CID 46080390
2-(Benzyloxy)-N-{[3-ethyl-1-(4-fluorophenyl)-5-[4-(propan-2-YL)piperazin-1-YL]-1H-pyrazol-4-YL]methyl}-N-propylacetamide
CID 46080684
2-(Benzyloxy)-N-cyclopropyl-N-{[5-(4-ethylpiperazin-1-YL)-1-(3-fluorophenyl)-3-methyl-1H-pyrazol-4-YL]methyl}acetamide
CID 46080742
Benzyl 4-[2-phenyl-5-(trifluoromethyl)pyrazol-3-yl]piperazine-1-carboxylate
CID 23014202
(4E)-2-(4-fluorophenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 2327950

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one (CID 2312359) is (4E)-4-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one is Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=C1/N=C(c2ccccc2)OC1=O.
What is the InChIKey of (4E)-4-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is NNMXTYUWNQCYJB-OQKWZONESA-N. The full InChI is InChI=1S/C25H24N4O2/c1-18-21(17-22-25(30)31-23(26-22)19-11-5-2-6-12-19)24(28-15-9-4-10-16-28)29(27-18)20-13-7-3-8-14-20/h2-3,5-8,11-14,17H,4,9-10,15-16H2,1H3/b22-17+.
What are the key properties of (4E)-4-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one?
(4E)-4-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 412.49 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 2312359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).