3-(2-chloro-4-pyridinyl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine

C35H29ClN4O2 — CID 86673696

IUPAC3-(2-chloro-4-pyridinyl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine
SMILESClc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccnc(OC4CCOCC4)c23)ccn1
InChIInChI=1S/C35H29ClN4O2/c36-31-24-25(16-20-37-31)33-32-30(17-21-38-34(32)42-29-18-22-41-23-19-29)40(39-33)35(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-17,20-21,24,29H,18-19,22-23H2
InChIKeyZABKCFNAIHRNHS-UHFFFAOYSA-N
MW573.10 g/mol
LogP7.54
Rot. Bonds7

About 3-(2-chloro-4-pyridinyl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine

3-(2-chloro-4-pyridinyl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine (PubChem CID 86673696) has the molecular formula C35H29ClN4O2 and a molecular weight of 573.10 g/mol. Its IUPAC name is 3-(2-chloro-4-pyridinyl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-(2-chloro-4-pyridinyl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine
PubChem CID86673696
Molecular FormulaC35H29ClN4O2
Molecular Weight573.10 g/mol
Exact Mass572.20
IUPAC Name3-(2-chloro-4-pyridinyl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine
SMILESClc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccnc(OC4CCOCC4)c23)ccn1
InChIInChI=1S/C35H29ClN4O2/c36-31-24-25(16-20-37-31)33-32-30(17-21-38-34(32)42-29-18-22-41-23-19-29)40(39-33)35(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-17,20-21,24,29H,18-19,22-23H2
InChIKeyZABKCFNAIHRNHS-UHFFFAOYSA-N
XLogP7.54
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.10
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-chloro-4-pyridinyl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine?
The IUPAC name of 3-(2-chloro-4-pyridinyl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine (CID 86673696) is 3-(2-chloro-4-pyridinyl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine.
What is the SMILES notation for 3-(2-chloro-4-pyridinyl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine?
The canonical SMILES for 3-(2-chloro-4-pyridinyl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine is Clc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccnc(OC4CCOCC4)c23)ccn1.
What is the InChIKey of 3-(2-chloro-4-pyridinyl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine?
The InChIKey is ZABKCFNAIHRNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29ClN4O2/c36-31-24-25(16-20-37-31)33-32-30(17-21-38-34(32)42-29-18-22-41-23-19-29)40(39-33)35(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-17,20-21,24,29H,18-19,22-23H2.
What are the key properties of 3-(2-chloro-4-pyridinyl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine?
3-(2-chloro-4-pyridinyl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine has a molecular weight of 573.10 g/mol, XLogP of 7.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-pyridinyl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine is sourced from PubChem (CID 86673696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).