tert-butyl 7-(acetyloxymethyl)-5-(2-methylpyrimidin-5-yl)indazole-1-carboxylate

C20H22N4O4 — CID 142420484

IUPACtert-butyl 7-(acetyloxymethyl)-5-(2-methylpyrimidin-5-yl)indazole-1-carboxylate
SMILESCC(=O)OCc1cc(-c2cnc(C)nc2)cc2cnn(C(=O)OC(C)(C)C)c12
InChIInChI=1S/C20H22N4O4/c1-12-21-8-17(9-22-12)14-6-15-10-23-24(19(26)28-20(3,4)5)18(15)16(7-14)11-27-13(2)25/h6-10H,11H2,1-5H3
InChIKeyIWSDEEYFKDYCJX-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.65
Rot. Bonds3

About tert-butyl 7-(acetyloxymethyl)-5-(2-methylpyrimidin-5-yl)indazole-1-carboxylate

tert-butyl 7-(acetyloxymethyl)-5-(2-methylpyrimidin-5-yl)indazole-1-carboxylate (PubChem CID 142420484) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is tert-butyl 7-(acetyloxymethyl)-5-(2-methylpyrimidin-5-yl)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(acetyloxymethyl)-5-(2-methylpyrimidin-5-yl)indazole-1-carboxylate
PubChem CID142420484
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Nametert-butyl 7-(acetyloxymethyl)-5-(2-methylpyrimidin-5-yl)indazole-1-carboxylate
SMILESCC(=O)OCc1cc(-c2cnc(C)nc2)cc2cnn(C(=O)OC(C)(C)C)c12
InChIInChI=1S/C20H22N4O4/c1-12-21-8-17(9-22-12)14-6-15-10-23-24(19(26)28-20(3,4)5)18(15)16(7-14)11-27-13(2)25/h6-10H,11H2,1-5H3
InChIKeyIWSDEEYFKDYCJX-UHFFFAOYSA-N
XLogP3.65
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(acetyloxymethyl)-5-(2-methylpyrimidin-5-yl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 7-(acetyloxymethyl)-5-(2-methylpyrimidin-5-yl)indazole-1-carboxylate (CID 142420484) is tert-butyl 7-(acetyloxymethyl)-5-(2-methylpyrimidin-5-yl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 7-(acetyloxymethyl)-5-(2-methylpyrimidin-5-yl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 7-(acetyloxymethyl)-5-(2-methylpyrimidin-5-yl)indazole-1-carboxylate is CC(=O)OCc1cc(-c2cnc(C)nc2)cc2cnn(C(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl 7-(acetyloxymethyl)-5-(2-methylpyrimidin-5-yl)indazole-1-carboxylate?
The InChIKey is IWSDEEYFKDYCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-12-21-8-17(9-22-12)14-6-15-10-23-24(19(26)28-20(3,4)5)18(15)16(7-14)11-27-13(2)25/h6-10H,11H2,1-5H3.
What are the key properties of tert-butyl 7-(acetyloxymethyl)-5-(2-methylpyrimidin-5-yl)indazole-1-carboxylate?
tert-butyl 7-(acetyloxymethyl)-5-(2-methylpyrimidin-5-yl)indazole-1-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(acetyloxymethyl)-5-(2-methylpyrimidin-5-yl)indazole-1-carboxylate is sourced from PubChem (CID 142420484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).