3-[(2,5-dimethylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one

C30H29N3O — CID 68766101

IUPAC3-[(2,5-dimethylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one
SMILESCc1cc(C=C2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2=O)n(C)n1
InChIInChI=1S/C30H29N3O/c1-23-20-28(32(2)31-23)21-24-22-33(19-18-29(24)34)30(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,20-21H,18-19,22H2,1-2H3
InChIKeyIZZJKJJZMWXLKX-UHFFFAOYSA-N
MW447.58 g/mol
LogP5.38
Rot. Bonds5

About 3-[(2,5-dimethylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one

3-[(2,5-dimethylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one (PubChem CID 68766101) has the molecular formula C30H29N3O and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-[(2,5-dimethylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one.

Molecular Properties

Compound Name3-[(2,5-dimethylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one
PubChem CID68766101
Molecular FormulaC30H29N3O
Molecular Weight447.58 g/mol
Exact Mass447.23
IUPAC Name3-[(2,5-dimethylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one
SMILESCc1cc(C=C2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2=O)n(C)n1
InChIInChI=1S/C30H29N3O/c1-23-20-28(32(2)31-23)21-24-22-33(19-18-29(24)34)30(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,20-21H,18-19,22H2,1-2H3
InChIKeyIZZJKJJZMWXLKX-UHFFFAOYSA-N
XLogP5.38
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.38
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 3-[(2,5-dimethylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one?
The IUPAC name of 3-[(2,5-dimethylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one (CID 68766101) is 3-[(2,5-dimethylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one.
What is the SMILES notation for 3-[(2,5-dimethylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one?
The canonical SMILES for 3-[(2,5-dimethylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one is Cc1cc(C=C2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2=O)n(C)n1.
What is the InChIKey of 3-[(2,5-dimethylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one?
The InChIKey is IZZJKJJZMWXLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O/c1-23-20-28(32(2)31-23)21-24-22-33(19-18-29(24)34)30(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,20-21H,18-19,22H2,1-2H3.
What are the key properties of 3-[(2,5-dimethylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one?
3-[(2,5-dimethylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one has a molecular weight of 447.58 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one is sourced from PubChem (CID 68766101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).