tert-butyl 4-(5-amino-1-methylindazol-3-yl)-3-tritylpyrazole-1-carboxylate

C35H33N5O2 — CID 68528436

IUPACtert-butyl 4-(5-amino-1-methylindazol-3-yl)-3-tritylpyrazole-1-carboxylate
SMILESCn1nc(-c2cn(C(=O)OC(C)(C)C)nc2C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(N)ccc21
InChIInChI=1S/C35H33N5O2/c1-34(2,3)42-33(41)40-23-29(31-28-22-27(36)20-21-30(28)39(4)37-31)32(38-40)35(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-23H,36H2,1-4H3
InChIKeyIRZWZWRGIJKCCD-UHFFFAOYSA-N
MW555.68 g/mol
LogP7.18
Rot. Bonds5

About tert-butyl 4-(5-amino-1-methylindazol-3-yl)-3-tritylpyrazole-1-carboxylate

tert-butyl 4-(5-amino-1-methylindazol-3-yl)-3-tritylpyrazole-1-carboxylate (PubChem CID 68528436) has the molecular formula C35H33N5O2 and a molecular weight of 555.68 g/mol. Its IUPAC name is tert-butyl 4-(5-amino-1-methylindazol-3-yl)-3-tritylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-amino-1-methylindazol-3-yl)-3-tritylpyrazole-1-carboxylate
PubChem CID68528436
Molecular FormulaC35H33N5O2
Molecular Weight555.68 g/mol
Exact Mass555.26
IUPAC Nametert-butyl 4-(5-amino-1-methylindazol-3-yl)-3-tritylpyrazole-1-carboxylate
SMILESCn1nc(-c2cn(C(=O)OC(C)(C)C)nc2C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(N)ccc21
InChIInChI=1S/C35H33N5O2/c1-34(2,3)42-33(41)40-23-29(31-28-22-27(36)20-21-30(28)39(4)37-31)32(38-40)35(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-23H,36H2,1-4H3
InChIKeyIRZWZWRGIJKCCD-UHFFFAOYSA-N
XLogP7.18
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 57.18
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-amino-1-methylindazol-3-yl)-3-tritylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-amino-1-methylindazol-3-yl)-3-tritylpyrazole-1-carboxylate (CID 68528436) is tert-butyl 4-(5-amino-1-methylindazol-3-yl)-3-tritylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-amino-1-methylindazol-3-yl)-3-tritylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-amino-1-methylindazol-3-yl)-3-tritylpyrazole-1-carboxylate is Cn1nc(-c2cn(C(=O)OC(C)(C)C)nc2C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(N)ccc21.
What is the InChIKey of tert-butyl 4-(5-amino-1-methylindazol-3-yl)-3-tritylpyrazole-1-carboxylate?
The InChIKey is IRZWZWRGIJKCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O2/c1-34(2,3)42-33(41)40-23-29(31-28-22-27(36)20-21-30(28)39(4)37-31)32(38-40)35(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-23H,36H2,1-4H3.
What are the key properties of tert-butyl 4-(5-amino-1-methylindazol-3-yl)-3-tritylpyrazole-1-carboxylate?
tert-butyl 4-(5-amino-1-methylindazol-3-yl)-3-tritylpyrazole-1-carboxylate has a molecular weight of 555.68 g/mol, XLogP of 7.18, 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-methylindazol-3-yl)-3-tritylpyrazole-1-carboxylate is sourced from PubChem (CID 68528436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).