tert-butyl 4-(5-amino-1-tritylindazol-3-yl)pyrazole-1-carboxylate

C34H31N5O2 — CID 68527157

IUPACtert-butyl 4-(5-amino-1-tritylindazol-3-yl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(N)cc23)cn1
InChIInChI=1S/C34H31N5O2/c1-33(2,3)41-32(40)38-23-24(22-36-38)31-29-21-28(35)19-20-30(29)39(37-31)34(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-23H,35H2,1-3H3
InChIKeyXRGJJCBYMHOATN-UHFFFAOYSA-N
MW541.66 g/mol
LogP7.11
Rot. Bonds5

About tert-butyl 4-(5-amino-1-tritylindazol-3-yl)pyrazole-1-carboxylate

tert-butyl 4-(5-amino-1-tritylindazol-3-yl)pyrazole-1-carboxylate (PubChem CID 68527157) has the molecular formula C34H31N5O2 and a molecular weight of 541.66 g/mol. Its IUPAC name is tert-butyl 4-(5-amino-1-tritylindazol-3-yl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-amino-1-tritylindazol-3-yl)pyrazole-1-carboxylate
PubChem CID68527157
Molecular FormulaC34H31N5O2
Molecular Weight541.66 g/mol
Exact Mass541.25
IUPAC Nametert-butyl 4-(5-amino-1-tritylindazol-3-yl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(N)cc23)cn1
InChIInChI=1S/C34H31N5O2/c1-33(2,3)41-32(40)38-23-24(22-36-38)31-29-21-28(35)19-20-30(29)39(37-31)34(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-23H,35H2,1-3H3
InChIKeyXRGJJCBYMHOATN-UHFFFAOYSA-N
XLogP7.11
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tert-butyl 4-(5-amino-1-tritylindazol-3-yl)pyrazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-amino-1-tritylindazol-3-yl)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-amino-1-tritylindazol-3-yl)pyrazole-1-carboxylate (CID 68527157) is tert-butyl 4-(5-amino-1-tritylindazol-3-yl)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-amino-1-tritylindazol-3-yl)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-amino-1-tritylindazol-3-yl)pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(N)cc23)cn1.
What is the InChIKey of tert-butyl 4-(5-amino-1-tritylindazol-3-yl)pyrazole-1-carboxylate?
The InChIKey is XRGJJCBYMHOATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O2/c1-33(2,3)41-32(40)38-23-24(22-36-38)31-29-21-28(35)19-20-30(29)39(37-31)34(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-23H,35H2,1-3H3.
What are the key properties of tert-butyl 4-(5-amino-1-tritylindazol-3-yl)pyrazole-1-carboxylate?
tert-butyl 4-(5-amino-1-tritylindazol-3-yl)pyrazole-1-carboxylate has a molecular weight of 541.66 g/mol, XLogP of 7.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-amino-1-tritylindazol-3-yl)pyrazole-1-carboxylate is sourced from PubChem (CID 68527157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).