methyl 5-bromo-1H-indazole-3-carboxylate

C9H7BrN2O2 — CID 12689298

IUPACmethyl 5-bromo-1H-indazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c2ccc(Br)cc12
InChIInChI=1S/C9H7BrN2O2/c1-14-9(13)8-6-4-5(10)2-3-7(6)11-12-8/h2-4H,1H3,(H,11,12)
InChIKeyWVNKCZKRGOOMNU-UHFFFAOYSA-N
MW255.07 g/mol
LogP2.11
Rot. Bonds1

About methyl 5-bromo-1H-indazole-3-carboxylate

methyl 5-bromo-1H-indazole-3-carboxylate (PubChem CID 12689298) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is methyl 5-bromo-1H-indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-1H-indazole-3-carboxylate
PubChem CID12689298
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC Namemethyl 5-bromo-1H-indazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c2ccc(Br)cc12
InChIInChI=1S/C9H7BrN2O2/c1-14-9(13)8-6-4-5(10)2-3-7(6)11-12-8/h2-4H,1H3,(H,11,12)
InChIKeyWVNKCZKRGOOMNU-UHFFFAOYSA-N
XLogP2.11
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Indazole-3-carboxylic acid
CID 78250
methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 644585
methyl 1H-indazole-3-carboxylate
CID 657476
methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 3239557
ethyl 1H-indazole-3-carboxylate
CID 78251
Methyl 1-benzoyl-5-bromoindazole-3-carboxylate
CID 71819101
[2-(2-bromoanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2346506
5-bromo-1H-indazole-3-carbaldehyde
CID 16202416
methyl 6-bromo-1H-indazole-4-carboxylate
CID 24728062
1-(5-bromo-1H-indazol-3-yl)ethanone
CID 67851770
[2-(3-bromophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 24818313
cyclohexylmethyl 1H-indazole-3-carboxylate
CID 16275517

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1H-indazole-3-carboxylate?
The IUPAC name of methyl 5-bromo-1H-indazole-3-carboxylate (CID 12689298) is methyl 5-bromo-1H-indazole-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-1H-indazole-3-carboxylate?
The canonical SMILES for methyl 5-bromo-1H-indazole-3-carboxylate is COC(=O)c1n[nH]c2ccc(Br)cc12.
What is the InChIKey of methyl 5-bromo-1H-indazole-3-carboxylate?
The InChIKey is WVNKCZKRGOOMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c1-14-9(13)8-6-4-5(10)2-3-7(6)11-12-8/h2-4H,1H3,(H,11,12).
What are the key properties of methyl 5-bromo-1H-indazole-3-carboxylate?
methyl 5-bromo-1H-indazole-3-carboxylate has a molecular weight of 255.07 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-1H-indazole-3-carboxylate is sourced from PubChem (CID 12689298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).