tert-butyl 3-[4-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-1-yl]piperidine-1-carboxylate

C44H42N6O2 — CID 67518058

IUPACtert-butyl 3-[4-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2cc(-c3ccc4c(c3)c(-c3ccncc3)nn4C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C1
InChIInChI=1S/C44H42N6O2/c1-43(2,3)52-42(51)48-27-13-20-38(31-48)49-30-34(29-46-49)33-21-22-40-39(28-33)41(32-23-25-45-26-24-32)47-50(40)44(35-14-7-4-8-15-35,36-16-9-5-10-17-36)37-18-11-6-12-19-37/h4-12,14-19,21-26,28-30,38H,13,20,27,31H2,1-3H3
InChIKeyGWFGRJHDKCZAFJ-UHFFFAOYSA-N
MW686.86 g/mol
LogP9.37
Rot. Bonds7

About tert-butyl 3-[4-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 3-[4-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 67518058) has the molecular formula C44H42N6O2 and a molecular weight of 686.86 g/mol. Its IUPAC name is tert-butyl 3-[4-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID67518058
Molecular FormulaC44H42N6O2
Molecular Weight686.86 g/mol
Exact Mass686.34
IUPAC Nametert-butyl 3-[4-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2cc(-c3ccc4c(c3)c(-c3ccncc3)nn4C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C1
InChIInChI=1S/C44H42N6O2/c1-43(2,3)52-42(51)48-27-13-20-38(31-48)49-30-34(29-46-49)33-21-22-40-39(28-33)41(32-23-25-45-26-24-32)47-50(40)44(35-14-7-4-8-15-35,36-16-9-5-10-17-36)37-18-11-6-12-19-37/h4-12,14-19,21-26,28-30,38H,13,20,27,31H2,1-3H3
InChIKeyGWFGRJHDKCZAFJ-UHFFFAOYSA-N
XLogP9.37
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.86
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 tert-butyl 3-[4-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-1-yl]piperidine-1-carboxylate (CID 67518058) is tert-butyl 3-[4-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(n2cc(-c3ccc4c(c3)c(-c3ccncc3)nn4C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C1.
What is the InChIKey of tert-butyl 3-[4-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is GWFGRJHDKCZAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N6O2/c1-43(2,3)52-42(51)48-27-13-20-38(31-48)49-30-34(29-46-49)33-21-22-40-39(28-33)41(32-23-25-45-26-24-32)47-50(40)44(35-14-7-4-8-15-35,36-16-9-5-10-17-36)37-18-11-6-12-19-37/h4-12,14-19,21-26,28-30,38H,13,20,27,31H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 3-[4-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 686.86 g/mol, XLogP of 9.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67518058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).