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'}

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Related Compounds

N-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]acetamide
CID 118960270
N-[3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]phenyl]acetamide
CID 71682457
1,1-Dimethylethyl 5-amino-1H-indazole-1-carboxylate
CID 19800556
Tert-butyl 4-[[[6-(4-fluorophenyl)-1-(3-pyrrolidin-1-ylpropyl)indazol-4-yl]amino]methyl]piperidine-1-carboxylate
CID 169095356
3-[5-(5-Amino-1-tritylindazol-3-yl)-2-fluorophenyl]-1,3-oxazolidin-2-one
CID 57686052
Tert-butyl 5-amino-4-[(2-fluoro-4-iodophenyl)methyl]indazole-1-carboxylate
CID 58374332
tert-butyl N-[7-fluoro-1-methyl-3-[(E)-2-pyridin-3-ylethenyl]indazol-5-yl]carbamate
CID 59797255
[5-Fluoro-2-(1-cyclobutylmethyl-1H-indazol-5-ylamino)-benzyl]-carbamic acid tert-butyl ester
CID 67412733
3-Amino-3-[3-(4-fluoro-phenyl)-1trityl-indazol-5-ylcarbamoyl]-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 67420202
5-{4-Fluoro-3-[(3-pyrrolidin-1-yl-propylamino)-methyl]-phenyl}-indazole-1-carboxylic acid tert-butyl ester
CID 68750572
tert-Butyl 3-[1-(4-fluorophenyl)-1H-indazol-4-yl]-1-methylpropylcarbamate
CID 68921369
tert-butyl N-[7-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazol-5-yl]carbamate
CID 68930232

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).