(3E)-3-[(2-methylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one

C29H27N3O — CID 23138973

IUPAC(3E)-3-[(2-methylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one
SMILESCn1nccc1/C=C1\CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCC1=O
InChIInChI=1S/C29H27N3O/c1-31-27(17-19-30-31)21-23-22-32(20-18-28(23)33)29(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-17,19,21H,18,20,22H2,1H3/b23-21+
InChIKeyDEOQVFXDMCWJRT-XTQSDGFTSA-N
MW433.56 g/mol
LogP5.07
Rot. Bonds5

About (3E)-3-[(2-methylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one

(3E)-3-[(2-methylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one (PubChem CID 23138973) has the molecular formula C29H27N3O and a molecular weight of 433.56 g/mol. Its IUPAC name is (3E)-3-[(2-methylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one.

Molecular Properties

Compound Name(3E)-3-[(2-methylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one
PubChem CID23138973
Molecular FormulaC29H27N3O
Molecular Weight433.56 g/mol
Exact Mass433.22
IUPAC Name(3E)-3-[(2-methylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one
SMILESCn1nccc1/C=C1\CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCC1=O
InChIInChI=1S/C29H27N3O/c1-31-27(17-19-30-31)21-23-22-32(20-18-28(23)33)29(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-17,19,21H,18,20,22H2,1H3/b23-21+
InChIKeyDEOQVFXDMCWJRT-XTQSDGFTSA-N
XLogP5.07
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E)-3-[(2-methylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one 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

(3Z)-3-[(2,5-dimethylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one
CID 68766099
3-[(2,5-dimethylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one
CID 68766101
(3Z)-3-[(1-methylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one
CID 68764549
(3E)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-one
CID 23138869
3-(pyrazin-2-ylmethylidene)-1-tritylpiperidin-4-one
CID 68766150
(3E)-3-(quinolin-3-ylmethylidene)-1-tritylpiperidin-4-one
CID 68764832
ethyl 5-[5-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate
CID 23139262
(2E,5E)-2,5-bis[(2-methylpyrazol-3-yl)methylidene]cyclopentan-1-one
CID 39051014
ethyl 2-[2-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate
CID 68765147
tert-butyl 3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate
CID 23138471
ethyl 4-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate
CID 23138856
methyl 2-[4-[(Z)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate
CID 68765890

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2-methylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one?
The IUPAC name of (3E)-3-[(2-methylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one (CID 23138973) is (3E)-3-[(2-methylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one.
What is the SMILES notation for (3E)-3-[(2-methylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one?
The canonical SMILES for (3E)-3-[(2-methylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one is Cn1nccc1/C=C1\CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCC1=O.
What is the InChIKey of (3E)-3-[(2-methylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one?
The InChIKey is DEOQVFXDMCWJRT-XTQSDGFTSA-N. The full InChI is InChI=1S/C29H27N3O/c1-31-27(17-19-30-31)21-23-22-32(20-18-28(23)33)29(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-17,19,21H,18,20,22H2,1H3/b23-21+.
What are the key properties of (3E)-3-[(2-methylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one?
(3E)-3-[(2-methylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one has a molecular weight of 433.56 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-methylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one is sourced from PubChem (CID 23138973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).