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

C44H42N6O2 — CID 67518079

IUPACtert-butyl 3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccn(-c3ccc4c(c3)c(-c3ccncc3)nn4C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C1
InChIInChI=1S/C44H42N6O2/c1-43(2,3)52-42(51)48-28-13-14-33(31-48)39-25-29-49(46-39)37-21-22-40-38(30-37)41(32-23-26-45-27-24-32)47-50(40)44(34-15-7-4-8-16-34,35-17-9-5-10-18-35)36-19-11-6-12-20-36/h4-12,15-27,29-30,33H,13-14,28,31H2,1-3H3
InChIKeyYUHPQGGNAIPDIP-UHFFFAOYSA-N
MW686.86 g/mol
LogP9.24
Rot. Bonds7

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

tert-butyl 3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate (PubChem CID 67518079) has the molecular formula C44H42N6O2 and a molecular weight of 686.86 g/mol. Its IUPAC name is tert-butyl 3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate
PubChem CID67518079
Molecular FormulaC44H42N6O2
Molecular Weight686.86 g/mol
Exact Mass686.34
IUPAC Nametert-butyl 3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccn(-c3ccc4c(c3)c(-c3ccncc3)nn4C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C1
InChIInChI=1S/C44H42N6O2/c1-43(2,3)52-42(51)48-28-13-14-33(31-48)39-25-29-49(46-39)37-21-22-40-38(30-37)41(32-23-26-45-27-24-32)47-50(40)44(34-15-7-4-8-16-34,35-17-9-5-10-18-35)36-19-11-6-12-20-36/h4-12,15-27,29-30,33H,13-14,28,31H2,1-3H3
InChIKeyYUHPQGGNAIPDIP-UHFFFAOYSA-N
XLogP9.24
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 ≤ 59.24
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-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate (CID 67518079) is tert-butyl 3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2ccn(-c3ccc4c(c3)c(-c3ccncc3)nn4C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C1.
What is the InChIKey of tert-butyl 3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate?
The InChIKey is YUHPQGGNAIPDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N6O2/c1-43(2,3)52-42(51)48-28-13-14-33(31-48)39-25-29-49(46-39)37-21-22-40-38(30-37)41(32-23-26-45-27-24-32)47-50(40)44(34-15-7-4-8-16-34,35-17-9-5-10-18-35)36-19-11-6-12-20-36/h4-12,15-27,29-30,33H,13-14,28,31H2,1-3H3.
What are the key properties of tert-butyl 3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate?
tert-butyl 3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate has a molecular weight of 686.86 g/mol, XLogP of 9.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67518079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).