tert-butyl 6-(4-fluorophenoxy)-3-methylindazole-1-carboxylate

C19H19FN2O3 — CID 76852757

IUPACtert-butyl 6-(4-fluorophenoxy)-3-methylindazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c2cc(Oc3ccc(F)cc3)ccc12
InChIInChI=1S/C19H19FN2O3/c1-12-16-10-9-15(24-14-7-5-13(20)6-8-14)11-17(16)22(21-12)18(23)25-19(2,3)4/h5-11H,1-4H3
InChIKeyZRXKIJPVACXLCS-UHFFFAOYSA-N
MW342.37 g/mol
LogP5.06
Rot. Bonds2

About tert-butyl 6-(4-fluorophenoxy)-3-methylindazole-1-carboxylate

tert-butyl 6-(4-fluorophenoxy)-3-methylindazole-1-carboxylate (PubChem CID 76852757) has the molecular formula C19H19FN2O3 and a molecular weight of 342.37 g/mol. Its IUPAC name is tert-butyl 6-(4-fluorophenoxy)-3-methylindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(4-fluorophenoxy)-3-methylindazole-1-carboxylate
PubChem CID76852757
Molecular FormulaC19H19FN2O3
Molecular Weight342.37 g/mol
Exact Mass342.14
IUPAC Nametert-butyl 6-(4-fluorophenoxy)-3-methylindazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c2cc(Oc3ccc(F)cc3)ccc12
InChIInChI=1S/C19H19FN2O3/c1-12-16-10-9-15(24-14-7-5-13(20)6-8-14)11-17(16)22(21-12)18(23)25-19(2,3)4/h5-11H,1-4H3
InChIKeyZRXKIJPVACXLCS-UHFFFAOYSA-N
XLogP5.06
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.37
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-amino-6-methylindazole-1-carboxylate
CID 71659334
tert-butyl 3-methyl-5-(3-oxopropoxy)indazole-1-carboxylate
CID 174934572
tert-butyl 3-amino-6-[tert-butyl(dimethyl)silyl]oxyindazole-1-carboxylate
CID 70982737
tert-butyl 3-methoxy-6-methylindazole-1-carboxylate
CID 70660035
tert-butyl 3-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrazole-1-carboxylate
CID 177360082
tert-butyl 3-methyl-5-(2-trimethylsilylethynyl)indazole-1-carboxylate
CID 91263951
tert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-3-iodoindazole-1-carboxylate
CID 59373800
tert-butyl 3-cyclohexyl-6-sulfamoyloxyindazole-1-carboxylate
CID 141143511
tert-butyl 6-fluoro-3-methylindole-1-carboxylate
CID 45103063
tert-butyl 3-amino-6-(2-chloro-4-fluoroanilino)indazole-1-carboxylate
CID 166969178
tert-butyl 3-(bromomethyl)-6-methoxyindazole-1-carboxylate;tert-butyl 3-formyl-6-methoxyindazole-1-carboxylate
CID 158397860
1-O-tert-butyl 5-O-methyl 3-[(4-fluorobenzoyl)amino]indazole-1,5-dicarboxylate
CID 122584383

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(4-fluorophenoxy)-3-methylindazole-1-carboxylate?
The IUPAC name of tert-butyl 6-(4-fluorophenoxy)-3-methylindazole-1-carboxylate (CID 76852757) is tert-butyl 6-(4-fluorophenoxy)-3-methylindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(4-fluorophenoxy)-3-methylindazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-(4-fluorophenoxy)-3-methylindazole-1-carboxylate is Cc1nn(C(=O)OC(C)(C)C)c2cc(Oc3ccc(F)cc3)ccc12.
What is the InChIKey of tert-butyl 6-(4-fluorophenoxy)-3-methylindazole-1-carboxylate?
The InChIKey is ZRXKIJPVACXLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O3/c1-12-16-10-9-15(24-14-7-5-13(20)6-8-14)11-17(16)22(21-12)18(23)25-19(2,3)4/h5-11H,1-4H3.
What are the key properties of tert-butyl 6-(4-fluorophenoxy)-3-methylindazole-1-carboxylate?
tert-butyl 6-(4-fluorophenoxy)-3-methylindazole-1-carboxylate has a molecular weight of 342.37 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4-fluorophenoxy)-3-methylindazole-1-carboxylate is sourced from PubChem (CID 76852757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).