tert-butyl 5-(pyrimidin-2-yloxymethyl)indazole-1-carboxylate

C17H18N4O3 — CID 53418182

IUPACtert-butyl 5-(pyrimidin-2-yloxymethyl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(COc3ncccn3)ccc21
InChIInChI=1S/C17H18N4O3/c1-17(2,3)24-16(22)21-14-6-5-12(9-13(14)10-20-21)11-23-15-18-7-4-8-19-15/h4-10H,11H2,1-3H3
InChIKeyLPOIDKLSUIPGGM-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.19
Rot. Bonds3

About tert-butyl 5-(pyrimidin-2-yloxymethyl)indazole-1-carboxylate

tert-butyl 5-(pyrimidin-2-yloxymethyl)indazole-1-carboxylate (PubChem CID 53418182) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is tert-butyl 5-(pyrimidin-2-yloxymethyl)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(pyrimidin-2-yloxymethyl)indazole-1-carboxylate
PubChem CID53418182
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Nametert-butyl 5-(pyrimidin-2-yloxymethyl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(COc3ncccn3)ccc21
InChIInChI=1S/C17H18N4O3/c1-17(2,3)24-16(22)21-14-6-5-12(9-13(14)10-20-21)11-23-15-18-7-4-8-19-15/h4-10H,11H2,1-3H3
InChIKeyLPOIDKLSUIPGGM-UHFFFAOYSA-N
XLogP3.19
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 5-hydroxyindazole-1-carboxylate
CID 118798018
tert-butyl 5-(2-aminopyrimidin-4-yl)indazole-1-carboxylate
CID 172532327
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CID 166810327
tert-butyl 5-nitroindazole-1-carboxylate
CID 11499917
tert-butyl 5-[(1-benzylpiperidin-3-yl)amino]indazole-1-carboxylate
CID 70979242
tert-butyl 5-chlorosulfonylpyrazolo[3,4-c]pyridine-1-carboxylate
CID 177099779
tert-butyl 5-[[(3S)-piperidin-3-yl]amino]indazole-1-carboxylate
CID 97056352
tert-butyl 5-[2-[2-[2-(pyrimidin-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
CID 162683401
tert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate
CID 122522748
tert-butyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]indazole-1-carboxylate
CID 168613596
tert-butyl 6-bromo-5-(3,3-dimethylbutanoylamino)indazole-1-carboxylate
CID 122650629
tert-butyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)indazole-1-carboxylate
CID 168585602

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(pyrimidin-2-yloxymethyl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-(pyrimidin-2-yloxymethyl)indazole-1-carboxylate (CID 53418182) is tert-butyl 5-(pyrimidin-2-yloxymethyl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(pyrimidin-2-yloxymethyl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(pyrimidin-2-yloxymethyl)indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2cc(COc3ncccn3)ccc21.
What is the InChIKey of tert-butyl 5-(pyrimidin-2-yloxymethyl)indazole-1-carboxylate?
The InChIKey is LPOIDKLSUIPGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-17(2,3)24-16(22)21-14-6-5-12(9-13(14)10-20-21)11-23-15-18-7-4-8-19-15/h4-10H,11H2,1-3H3.
What are the key properties of tert-butyl 5-(pyrimidin-2-yloxymethyl)indazole-1-carboxylate?
tert-butyl 5-(pyrimidin-2-yloxymethyl)indazole-1-carboxylate has a molecular weight of 326.36 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(pyrimidin-2-yloxymethyl)indazole-1-carboxylate is sourced from PubChem (CID 53418182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).