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

C34H29N5O4 — CID 68530714

IUPACtert-butyl 4-(5-nitro-1-tritylindazol-3-yl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc([N+](=O)[O-])cc23)cn1
InChIInChI=1S/C34H29N5O4/c1-33(2,3)43-32(40)37-23-24(22-35-37)31-29-21-28(39(41)42)19-20-30(29)38(36-31)34(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-23H,1-3H3
InChIKeySMVWPFMOAZROKU-UHFFFAOYSA-N
MW571.64 g/mol
LogP7.43
Rot. Bonds6

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

tert-butyl 4-(5-nitro-1-tritylindazol-3-yl)pyrazole-1-carboxylate (PubChem CID 68530714) has the molecular formula C34H29N5O4 and a molecular weight of 571.64 g/mol. Its IUPAC name is tert-butyl 4-(5-nitro-1-tritylindazol-3-yl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-nitro-1-tritylindazol-3-yl)pyrazole-1-carboxylate
PubChem CID68530714
Molecular FormulaC34H29N5O4
Molecular Weight571.64 g/mol
Exact Mass571.22
IUPAC Nametert-butyl 4-(5-nitro-1-tritylindazol-3-yl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc([N+](=O)[O-])cc23)cn1
InChIInChI=1S/C34H29N5O4/c1-33(2,3)43-32(40)37-23-24(22-35-37)31-29-21-28(39(41)42)19-20-30(29)38(36-31)34(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-23H,1-3H3
InChIKeySMVWPFMOAZROKU-UHFFFAOYSA-N
XLogP7.43
TPSA105.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.64
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-[2-Fluoro-5-(5-nitro-1-tritylindazol-3-yl)phenyl]-1,3-oxazolidin-2-one
CID 57686345
Tert-butyl 4-[(2-fluoro-4-iodophenyl)methyl]-5-nitroindazole-1-carboxylate
CID 58374288
Tert-butyl 4-[6-(4-fluorophenyl)-5-nitroindazol-2-yl]piperidine-1-carboxylate
CID 177939031
CID 139048397
CID 139048397
1-Methyl-5-nitro-3-phenylindazole
CID 139048773
tert-Butyl 5-Nitro-1H-indazole-1-carboxylate
CID 11499917
5-Nitro-1-trityl-1H-indazole
CID 15644404
Tert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 18796478
5-(Azidomethyl)-3-(1-tritylindazol-5-yl)-1,3-oxazolidin-2-one
CID 22245082
1h-Indazole-1-carboxylic acid,5-nitro-3-phenyl-,1,1-dimethylethyl ester
CID 22567248
(5S)-5-(azidomethyl)-3-(1-tritylindazol-5-yl)-1,3-oxazolidin-2-one
CID 22977310
Tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate
CID 57685656

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-nitro-1-tritylindazol-3-yl)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-nitro-1-tritylindazol-3-yl)pyrazole-1-carboxylate (CID 68530714) is tert-butyl 4-(5-nitro-1-tritylindazol-3-yl)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-nitro-1-tritylindazol-3-yl)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-nitro-1-tritylindazol-3-yl)pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc([N+](=O)[O-])cc23)cn1.
What is the InChIKey of tert-butyl 4-(5-nitro-1-tritylindazol-3-yl)pyrazole-1-carboxylate?
The InChIKey is SMVWPFMOAZROKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N5O4/c1-33(2,3)43-32(40)37-23-24(22-35-37)31-29-21-28(39(41)42)19-20-30(29)38(36-31)34(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-23H,1-3H3.
What are the key properties of tert-butyl 4-(5-nitro-1-tritylindazol-3-yl)pyrazole-1-carboxylate?
tert-butyl 4-(5-nitro-1-tritylindazol-3-yl)pyrazole-1-carboxylate has a molecular weight of 571.64 g/mol, XLogP of 7.43, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-nitro-1-tritylindazol-3-yl)pyrazole-1-carboxylate is sourced from PubChem (CID 68530714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).