tert-butyl 4-[3-(methylamino)-1-tritylindazol-5-yl]pyrazole-1-carboxylate

C35H33N5O2 — CID 170248462

IUPACtert-butyl 4-[3-(methylamino)-1-tritylindazol-5-yl]pyrazole-1-carboxylate
SMILESCNc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(-c3cnn(C(=O)OC(C)(C)C)c3)cc12
InChIInChI=1S/C35H33N5O2/c1-34(2,3)42-33(41)39-24-26(23-37-39)25-20-21-31-30(22-25)32(36-4)38-40(31)35(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-24H,1-4H3,(H,36,38)
InChIKeyGRSMPFQEJPYDAY-UHFFFAOYSA-N
MW555.68 g/mol
LogP7.56
Rot. Bonds6

About tert-butyl 4-[3-(methylamino)-1-tritylindazol-5-yl]pyrazole-1-carboxylate

tert-butyl 4-[3-(methylamino)-1-tritylindazol-5-yl]pyrazole-1-carboxylate (PubChem CID 170248462) has the molecular formula C35H33N5O2 and a molecular weight of 555.68 g/mol. Its IUPAC name is tert-butyl 4-[3-(methylamino)-1-tritylindazol-5-yl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(methylamino)-1-tritylindazol-5-yl]pyrazole-1-carboxylate
PubChem CID170248462
Molecular FormulaC35H33N5O2
Molecular Weight555.68 g/mol
Exact Mass555.26
IUPAC Nametert-butyl 4-[3-(methylamino)-1-tritylindazol-5-yl]pyrazole-1-carboxylate
SMILESCNc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(-c3cnn(C(=O)OC(C)(C)C)c3)cc12
InChIInChI=1S/C35H33N5O2/c1-34(2,3)42-33(41)39-24-26(23-37-39)25-20-21-31-30(22-25)32(36-4)38-40(31)35(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-24H,1-4H3,(H,36,38)
InChIKeyGRSMPFQEJPYDAY-UHFFFAOYSA-N
XLogP7.56
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(methylamino)-1-tritylindazol-5-yl]phenyl]methanol
CID 170248340
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoic acid
CID 175653988
tert-butyl 4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate
CID 87656583
tert-butyl piperidine-1-carboxylate;N-[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]formamide
CID 169208146
tert-butyl 4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate
CID 69014084
N-[5-(4-fluorophenyl)-1-tritylindazol-3-yl]-1-methylpiperidine-4-carboxamide
CID 169208403
tert-butyl (3R)-3-[[5-(4-amino-2-chlorophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 169207941
tert-butyl (3R)-3-[(5-ethoxy-1-tritylindazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 169208507
tert-butyl (3R)-3-[[5-[2-chloro-5-(oxidoamino)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 169208602
tert-butyl (3R)-3-[[5-[2-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 169208590
tert-butyl 3-(methylamino)indazole-1-carboxylate
CID 175803932
tert-butyl 4-[2-[benzyl(methyl)amino]quinoxalin-6-yl]pyrazole-1-carboxylate
CID 66797397

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(methylamino)-1-tritylindazol-5-yl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(methylamino)-1-tritylindazol-5-yl]pyrazole-1-carboxylate (CID 170248462) is tert-butyl 4-[3-(methylamino)-1-tritylindazol-5-yl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(methylamino)-1-tritylindazol-5-yl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(methylamino)-1-tritylindazol-5-yl]pyrazole-1-carboxylate is CNc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(-c3cnn(C(=O)OC(C)(C)C)c3)cc12.
What is the InChIKey of tert-butyl 4-[3-(methylamino)-1-tritylindazol-5-yl]pyrazole-1-carboxylate?
The InChIKey is GRSMPFQEJPYDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O2/c1-34(2,3)42-33(41)39-24-26(23-37-39)25-20-21-31-30(22-25)32(36-4)38-40(31)35(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-24H,1-4H3,(H,36,38).
What are the key properties of tert-butyl 4-[3-(methylamino)-1-tritylindazol-5-yl]pyrazole-1-carboxylate?
tert-butyl 4-[3-(methylamino)-1-tritylindazol-5-yl]pyrazole-1-carboxylate has a molecular weight of 555.68 g/mol, XLogP of 7.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(methylamino)-1-tritylindazol-5-yl]pyrazole-1-carboxylate is sourced from PubChem (CID 170248462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).