(3E)-3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol

C34H32N4O — CID 23138958

IUPAC(3E)-3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol
SMILESOC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C\c1ccn(Cc2ccccn2)n1
InChIInChI=1S/C34H32N4O/c39-33-20-22-37(25-27(33)24-31-19-23-38(36-31)26-32-18-10-11-21-35-32)34(28-12-4-1-5-13-28,29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-19,21,23-24,33,39H,20,22,25-26H2/b27-24+
InChIKeyHKWXOHIXAZRFDR-SOYKGTTHSA-N
MW512.66 g/mol
LogP5.77
Rot. Bonds7

About (3E)-3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol

(3E)-3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol (PubChem CID 23138958) has the molecular formula C34H32N4O and a molecular weight of 512.66 g/mol. Its IUPAC name is (3E)-3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol.

Molecular Properties

Compound Name(3E)-3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol
PubChem CID23138958
Molecular FormulaC34H32N4O
Molecular Weight512.66 g/mol
Exact Mass512.26
IUPAC Name(3E)-3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol
SMILESOC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C\c1ccn(Cc2ccccn2)n1
InChIInChI=1S/C34H32N4O/c39-33-20-22-37(25-27(33)24-31-19-23-38(36-31)26-32-18-10-11-21-35-32)34(28-12-4-1-5-13-28,29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-19,21,23-24,33,39H,20,22,25-26H2/b27-24+
InChIKeyHKWXOHIXAZRFDR-SOYKGTTHSA-N
XLogP5.77
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol?
The IUPAC name of (3E)-3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol (CID 23138958) is (3E)-3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol.
What is the SMILES notation for (3E)-3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol?
The canonical SMILES for (3E)-3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol is OC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C\c1ccn(Cc2ccccn2)n1.
What is the InChIKey of (3E)-3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol?
The InChIKey is HKWXOHIXAZRFDR-SOYKGTTHSA-N. The full InChI is InChI=1S/C34H32N4O/c39-33-20-22-37(25-27(33)24-31-19-23-38(36-31)26-32-18-10-11-21-35-32)34(28-12-4-1-5-13-28,29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-19,21,23-24,33,39H,20,22,25-26H2/b27-24+.
What are the key properties of (3E)-3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol?
(3E)-3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol has a molecular weight of 512.66 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol is sourced from PubChem (CID 23138958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).