2-cyclopropyl-7-ethyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole

C42H36N8 — CID 19002120

IUPAC2-cyclopropyl-7-ethyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole
SMILESCCc1cn(Cc2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)n2nc(C3CC3)nc12
InChIInChI=1S/C42H36N8/c1-2-31-29-48(50-40(31)43-39(45-50)33-26-27-33)28-30-22-24-32(25-23-30)37-20-12-13-21-38(37)41-44-46-47-49(41)42(34-14-6-3-7-15-34,35-16-8-4-9-17-35)36-18-10-5-11-19-36/h3-25,29,33H,2,26-28H2,1H3
InChIKeyYLIIIOHHOWSRHR-UHFFFAOYSA-N
MW652.81 g/mol
LogP8.18
Rot. Bonds10

About 2-cyclopropyl-7-ethyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole

2-cyclopropyl-7-ethyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole (PubChem CID 19002120) has the molecular formula C42H36N8 and a molecular weight of 652.81 g/mol. Its IUPAC name is 2-cyclopropyl-7-ethyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole.

Molecular Properties

Compound Name2-cyclopropyl-7-ethyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole
PubChem CID19002120
Molecular FormulaC42H36N8
Molecular Weight652.81 g/mol
Exact Mass652.31
IUPAC Name2-cyclopropyl-7-ethyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole
SMILESCCc1cn(Cc2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)n2nc(C3CC3)nc12
InChIInChI=1S/C42H36N8/c1-2-31-29-48(50-40(31)43-39(45-50)33-26-27-33)28-30-22-24-32(25-23-30)37-20-12-13-21-38(37)41-44-46-47-49(41)42(34-14-6-3-7-15-34,35-16-8-4-9-17-35)36-18-10-5-11-19-36/h3-25,29,33H,2,26-28H2,1H3
InChIKeyYLIIIOHHOWSRHR-UHFFFAOYSA-N
XLogP8.18
TPSA78.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.81
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-cyclopropyl-7-ethyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole?
The IUPAC name of 2-cyclopropyl-7-ethyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole (CID 19002120) is 2-cyclopropyl-7-ethyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole.
What is the SMILES notation for 2-cyclopropyl-7-ethyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole?
The canonical SMILES for 2-cyclopropyl-7-ethyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole is CCc1cn(Cc2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)n2nc(C3CC3)nc12.
What is the InChIKey of 2-cyclopropyl-7-ethyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole?
The InChIKey is YLIIIOHHOWSRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N8/c1-2-31-29-48(50-40(31)43-39(45-50)33-26-27-33)28-30-22-24-32(25-23-30)37-20-12-13-21-38(37)41-44-46-47-49(41)42(34-14-6-3-7-15-34,35-16-8-4-9-17-35)36-18-10-5-11-19-36/h3-25,29,33H,2,26-28H2,1H3.
What are the key properties of 2-cyclopropyl-7-ethyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole?
2-cyclopropyl-7-ethyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole has a molecular weight of 652.81 g/mol, XLogP of 8.18, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-7-ethyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole is sourced from PubChem (CID 19002120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).