ethyl 2-[3-[amino(hydroxy)methyl]-5-bromoindazol-1-yl]acetate

C12H14BrN3O3 — CID 130322770

IUPACethyl 2-[3-[amino(hydroxy)methyl]-5-bromoindazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(N)O)c2cc(Br)ccc21
InChIInChI=1S/C12H14BrN3O3/c1-2-19-10(17)6-16-9-4-3-7(13)5-8(9)11(15-16)12(14)18/h3-5,12,18H,2,6,14H2,1H3
InChIKeyHBBOBGNTMMVOTO-UHFFFAOYSA-N
MW328.17 g/mol
LogP1.31
Rot. Bonds4

About ethyl 2-[3-[amino(hydroxy)methyl]-5-bromoindazol-1-yl]acetate

ethyl 2-[3-[amino(hydroxy)methyl]-5-bromoindazol-1-yl]acetate (PubChem CID 130322770) has the molecular formula C12H14BrN3O3 and a molecular weight of 328.17 g/mol. Its IUPAC name is ethyl 2-[3-[amino(hydroxy)methyl]-5-bromoindazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[amino(hydroxy)methyl]-5-bromoindazol-1-yl]acetate
PubChem CID130322770
Molecular FormulaC12H14BrN3O3
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Nameethyl 2-[3-[amino(hydroxy)methyl]-5-bromoindazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(N)O)c2cc(Br)ccc21
InChIInChI=1S/C12H14BrN3O3/c1-2-19-10(17)6-16-9-4-3-7(13)5-8(9)11(15-16)12(14)18/h3-5,12,18H,2,6,14H2,1H3
InChIKeyHBBOBGNTMMVOTO-UHFFFAOYSA-N
XLogP1.31
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-[amino(hydroxy)methyl]-5-cyanoindazol-1-yl]acetate
CID 130322768
2-methylpropyl 2-(5-bromo-3-cyanoindazol-1-yl)acetate
CID 130325086
ethyl 2-[6-bromo-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-2-yl]acetate
CID 162732013
ethyl 2-(6-bromo-3-methylpyrazolo[4,5-b]pyridin-1-yl)acetate
CID 155389731
ethyl 2-(6-amino-3-chloroindazol-1-yl)acetate
CID 19086725
ethyl 5-bromo-1-[2-(2-methylpropoxy)-2-oxoethyl]indole-3-carboxylate
CID 167491697
ethyl 2-[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]acetate
CID 60810829
methyl 5-bromo-1-ethylindazole-3-carboxylate
CID 170559421
ethyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]acetate
CID 65344996
ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate
CID 4311402
tert-butyl 2-(3-amino-6-bromoindazol-1-yl)acetate
CID 155977865
ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 698673

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[amino(hydroxy)methyl]-5-bromoindazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[amino(hydroxy)methyl]-5-bromoindazol-1-yl]acetate (CID 130322770) is ethyl 2-[3-[amino(hydroxy)methyl]-5-bromoindazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[amino(hydroxy)methyl]-5-bromoindazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[amino(hydroxy)methyl]-5-bromoindazol-1-yl]acetate is CCOC(=O)Cn1nc(C(N)O)c2cc(Br)ccc21.
What is the InChIKey of ethyl 2-[3-[amino(hydroxy)methyl]-5-bromoindazol-1-yl]acetate?
The InChIKey is HBBOBGNTMMVOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3/c1-2-19-10(17)6-16-9-4-3-7(13)5-8(9)11(15-16)12(14)18/h3-5,12,18H,2,6,14H2,1H3.
What are the key properties of ethyl 2-[3-[amino(hydroxy)methyl]-5-bromoindazol-1-yl]acetate?
ethyl 2-[3-[amino(hydroxy)methyl]-5-bromoindazol-1-yl]acetate has a molecular weight of 328.17 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[amino(hydroxy)methyl]-5-bromoindazol-1-yl]acetate is sourced from PubChem (CID 130322770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).