(3Z)-3-(1H-pyrazol-4-ylmethylidene)-1-tritylpiperidin-4-ol

C28H27N3O — CID 68769099

IUPAC(3Z)-3-(1H-pyrazol-4-ylmethylidene)-1-tritylpiperidin-4-ol
SMILESOC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C/c1cn[nH]c1
InChIInChI=1S/C28H27N3O/c32-27-16-17-31(21-23(27)18-22-19-29-30-20-22)28(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,18-20,27,32H,16-17,21H2,(H,29,30)/b23-18-
InChIKeyMTKZVWODRRECPD-NKFKGCMQSA-N
MW421.54 g/mol
LogP4.85
Rot. Bonds5

About (3Z)-3-(1H-pyrazol-4-ylmethylidene)-1-tritylpiperidin-4-ol

(3Z)-3-(1H-pyrazol-4-ylmethylidene)-1-tritylpiperidin-4-ol (PubChem CID 68769099) has the molecular formula C28H27N3O and a molecular weight of 421.54 g/mol. Its IUPAC name is (3Z)-3-(1H-pyrazol-4-ylmethylidene)-1-tritylpiperidin-4-ol.

Molecular Properties

Compound Name(3Z)-3-(1H-pyrazol-4-ylmethylidene)-1-tritylpiperidin-4-ol
PubChem CID68769099
Molecular FormulaC28H27N3O
Molecular Weight421.54 g/mol
Exact Mass421.22
IUPAC Name(3Z)-3-(1H-pyrazol-4-ylmethylidene)-1-tritylpiperidin-4-ol
SMILESOC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C/c1cn[nH]c1
InChIInChI=1S/C28H27N3O/c32-27-16-17-31(21-23(27)18-22-19-29-30-20-22)28(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,18-20,27,32H,16-17,21H2,(H,29,30)/b23-18-
InChIKeyMTKZVWODRRECPD-NKFKGCMQSA-N
XLogP4.85
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3Z)-3-(1H-pyrazol-4-ylmethylidene)-1-tritylpiperidin-4-ol?
The IUPAC name of (3Z)-3-(1H-pyrazol-4-ylmethylidene)-1-tritylpiperidin-4-ol (CID 68769099) is (3Z)-3-(1H-pyrazol-4-ylmethylidene)-1-tritylpiperidin-4-ol.
What is the SMILES notation for (3Z)-3-(1H-pyrazol-4-ylmethylidene)-1-tritylpiperidin-4-ol?
The canonical SMILES for (3Z)-3-(1H-pyrazol-4-ylmethylidene)-1-tritylpiperidin-4-ol is OC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C/c1cn[nH]c1.
What is the InChIKey of (3Z)-3-(1H-pyrazol-4-ylmethylidene)-1-tritylpiperidin-4-ol?
The InChIKey is MTKZVWODRRECPD-NKFKGCMQSA-N. The full InChI is InChI=1S/C28H27N3O/c32-27-16-17-31(21-23(27)18-22-19-29-30-20-22)28(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,18-20,27,32H,16-17,21H2,(H,29,30)/b23-18-.
What are the key properties of (3Z)-3-(1H-pyrazol-4-ylmethylidene)-1-tritylpiperidin-4-ol?
(3Z)-3-(1H-pyrazol-4-ylmethylidene)-1-tritylpiperidin-4-ol has a molecular weight of 421.54 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1H-pyrazol-4-ylmethylidene)-1-tritylpiperidin-4-ol is sourced from PubChem (CID 68769099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).