(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'}

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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).