methyl 4-amino-5-bromo-1H-indazole-6-carboxylate

C9H8BrN3O2 — CID 142345968

IUPACmethyl 4-amino-5-bromo-1H-indazole-6-carboxylate
SMILESCOC(=O)c1cc2[nH]ncc2c(N)c1Br
InChIInChI=1S/C9H8BrN3O2/c1-15-9(14)4-2-6-5(3-12-13-6)8(11)7(4)10/h2-3H,11H2,1H3,(H,12,13)
InChIKeyUXOLWCXMUMHPMA-UHFFFAOYSA-N
MW270.09 g/mol
LogP1.69
Rot. Bonds1

About methyl 4-amino-5-bromo-1H-indazole-6-carboxylate

methyl 4-amino-5-bromo-1H-indazole-6-carboxylate (PubChem CID 142345968) has the molecular formula C9H8BrN3O2 and a molecular weight of 270.09 g/mol. Its IUPAC name is methyl 4-amino-5-bromo-1H-indazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-bromo-1H-indazole-6-carboxylate
PubChem CID142345968
Molecular FormulaC9H8BrN3O2
Molecular Weight270.09 g/mol
Exact Mass268.98
IUPAC Namemethyl 4-amino-5-bromo-1H-indazole-6-carboxylate
SMILESCOC(=O)c1cc2[nH]ncc2c(N)c1Br
InChIInChI=1S/C9H8BrN3O2/c1-15-9(14)4-2-6-5(3-12-13-6)8(11)7(4)10/h2-3H,11H2,1H3,(H,12,13)
InChIKeyUXOLWCXMUMHPMA-UHFFFAOYSA-N
XLogP1.69
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.09
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-bromo-5-fluoro-1H-indazole-7-carboxylate
CID 167501849
methyl 5-methoxy-1H-indazole-6-carboxylate
CID 76846397
3-(4-methoxycarbonyl-1H-indazol-6-yl)prop-2-enoic acid
CID 169461051
methyl 6-(methylcarbamothioylamino)-1H-indazole-4-carboxylate
CID 157046721
methyl 6-(4-methoxy-4-oxobut-1-ynyl)-1H-indazole-4-carboxylate
CID 170470426
methyl 5-(5-amino-1H-pyrazol-4-yl)-2,4-dihydroxybenzoate
CID 117375287
methyl 6-methoxy-1H-indazole-5-carboxylate
CID 131750256
methyl 4-nitro-1H-indazole-6-carboxylate
CID 24728064
methyl 4-amino-8-bromo-6-fluoroquinoline-3-carboxylate
CID 102614854
methyl 3-amino-2-bromo-4-methyl-5-nitrobenzoate
CID 154623704
1-bromo-3-chlorobenzene;methyl 4-amino-5,6-dichloropyridine-3-carboxylate
CID 174499847
methyl 7-chloro-4-fluoro-1H-indazole-5-carboxylate
CID 155161685

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-bromo-1H-indazole-6-carboxylate?
The IUPAC name of methyl 4-amino-5-bromo-1H-indazole-6-carboxylate (CID 142345968) is methyl 4-amino-5-bromo-1H-indazole-6-carboxylate.
What is the SMILES notation for methyl 4-amino-5-bromo-1H-indazole-6-carboxylate?
The canonical SMILES for methyl 4-amino-5-bromo-1H-indazole-6-carboxylate is COC(=O)c1cc2[nH]ncc2c(N)c1Br.
What is the InChIKey of methyl 4-amino-5-bromo-1H-indazole-6-carboxylate?
The InChIKey is UXOLWCXMUMHPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O2/c1-15-9(14)4-2-6-5(3-12-13-6)8(11)7(4)10/h2-3H,11H2,1H3,(H,12,13).
What are the key properties of methyl 4-amino-5-bromo-1H-indazole-6-carboxylate?
methyl 4-amino-5-bromo-1H-indazole-6-carboxylate has a molecular weight of 270.09 g/mol, XLogP of 1.69, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-bromo-1H-indazole-6-carboxylate is sourced from PubChem (CID 142345968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).