methyl 4-bromo-5-fluoro-1H-indazole-7-carboxylate

C9H6BrFN2O2 — CID 167501849

IUPACmethyl 4-bromo-5-fluoro-1H-indazole-7-carboxylate
SMILESCOC(=O)c1cc(F)c(Br)c2cn[nH]c12
InChIInChI=1S/C9H6BrFN2O2/c1-15-9(14)4-2-6(11)7(10)5-3-12-13-8(4)5/h2-3H,1H3,(H,12,13)
InChIKeyPRUGJNZGHAHFER-UHFFFAOYSA-N
MW273.06 g/mol
LogP2.25
Rot. Bonds1

About methyl 4-bromo-5-fluoro-1H-indazole-7-carboxylate

methyl 4-bromo-5-fluoro-1H-indazole-7-carboxylate (PubChem CID 167501849) has the molecular formula C9H6BrFN2O2 and a molecular weight of 273.06 g/mol. Its IUPAC name is methyl 4-bromo-5-fluoro-1H-indazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-fluoro-1H-indazole-7-carboxylate
PubChem CID167501849
Molecular FormulaC9H6BrFN2O2
Molecular Weight273.06 g/mol
Exact Mass271.96
IUPAC Namemethyl 4-bromo-5-fluoro-1H-indazole-7-carboxylate
SMILESCOC(=O)c1cc(F)c(Br)c2cn[nH]c12
InChIInChI=1S/C9H6BrFN2O2/c1-15-9(14)4-2-6(11)7(10)5-3-12-13-8(4)5/h2-3H,1H3,(H,12,13)
InChIKeyPRUGJNZGHAHFER-UHFFFAOYSA-N
XLogP2.25
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.06
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 7-chloro-4-fluoro-1H-indazole-5-carboxylate
CID 155161685
methyl 4-bromo-2,3,5-trifluorobenzoate
CID 122620788
methyl 4-amino-5-bromo-1H-indazole-6-carboxylate
CID 142345968
methyl 3,4-dibromo-5-fluoro-2-hydroxybenzoate
CID 169225514
CID 176998352
CID 176998352
methyl 3-bromo-5-fluoro-2H-indazole-6-carboxylate
CID 131513265
tert-butyl 4-(4-bromo-5-fluoro-1H-indazole-7-carbonyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate
CID 175572295
methyl 4-but-1-ynyl-1H-indazole-7-carboxylate
CID 166161913
methyl 4-bromo-5-fluoro-2-hydroxybenzoate
CID 66887268
methyl 2-bromo-4-fluoro-5-hydroxybenzoate
CID 66545209
methyl 6,7-difluoro-3H-benzimidazole-4-carboxylate
CID 122686803
methyl 4-bromo-5-fluoro-2-methyl-2,3-dihydro-1H-indole-7-carboxylate
CID 135369836

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-fluoro-1H-indazole-7-carboxylate?
The IUPAC name of methyl 4-bromo-5-fluoro-1H-indazole-7-carboxylate (CID 167501849) is methyl 4-bromo-5-fluoro-1H-indazole-7-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-fluoro-1H-indazole-7-carboxylate?
The canonical SMILES for methyl 4-bromo-5-fluoro-1H-indazole-7-carboxylate is COC(=O)c1cc(F)c(Br)c2cn[nH]c12.
What is the InChIKey of methyl 4-bromo-5-fluoro-1H-indazole-7-carboxylate?
The InChIKey is PRUGJNZGHAHFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFN2O2/c1-15-9(14)4-2-6(11)7(10)5-3-12-13-8(4)5/h2-3H,1H3,(H,12,13).
What are the key properties of methyl 4-bromo-5-fluoro-1H-indazole-7-carboxylate?
methyl 4-bromo-5-fluoro-1H-indazole-7-carboxylate has a molecular weight of 273.06 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-fluoro-1H-indazole-7-carboxylate is sourced from PubChem (CID 167501849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).