1-(6-bromo-2H-indazol-3-yl)-4-(methylamino)butane-1,2-diol

C12H16BrN3O2 — CID 171891347

IUPAC1-(6-bromo-2H-indazol-3-yl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1[nH]nc2cc(Br)ccc12
InChIInChI=1S/C12H16BrN3O2/c1-14-5-4-10(17)12(18)11-8-3-2-7(13)6-9(8)15-16-11/h2-3,6,10,12,14,17-18H,4-5H2,1H3,(H,15,16)
InChIKeyGXGIDOZFEPVHTH-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.33
Rot. Bonds5

About 1-(6-bromo-2H-indazol-3-yl)-4-(methylamino)butane-1,2-diol

1-(6-bromo-2H-indazol-3-yl)-4-(methylamino)butane-1,2-diol (PubChem CID 171891347) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 1-(6-bromo-2H-indazol-3-yl)-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-(6-bromo-2H-indazol-3-yl)-4-(methylamino)butane-1,2-diol
PubChem CID171891347
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name1-(6-bromo-2H-indazol-3-yl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1[nH]nc2cc(Br)ccc12
InChIInChI=1S/C12H16BrN3O2/c1-14-5-4-10(17)12(18)11-8-3-2-7(13)6-9(8)15-16-11/h2-3,6,10,12,14,17-18H,4-5H2,1H3,(H,15,16)
InChIKeyGXGIDOZFEPVHTH-UHFFFAOYSA-N
XLogP1.33
TPSA81.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-1-(6-bromo-2H-indazol-3-yl)propane-1,2-diol
CID 171861112
4-(methylamino)-1-(6-nitro-2H-indazol-3-yl)butane-1,2-diol
CID 171891378
N-[3-(6-bromo-2H-indazol-3-yl)-2,3-dihydroxypropyl]acetamide
CID 170831188
1-(5-bromo-2-chlorophenyl)-4-(methylamino)butane-1,2-diol
CID 171891291
2-(5-bromo-2H-indazol-3-yl)-N-methylethanamine
CID 84729142
1-(5-bromopyrimidin-2-yl)-4-(methylamino)butane-1,2-diol
CID 171891272
6-[1,2-dihydroxy-4-(methylamino)butyl]-2H-phthalazin-1-one
CID 171890982
4-(methylamino)-1-phenanthren-9-ylbutane-1,2-diol
CID 171891241
4-(methylamino)-1-(2,4,5-trichlorophenyl)butane-1,2-diol
CID 171890030
tert-butyl N-[2,3-dihydroxy-3-(2H-indazol-3-yl)propyl]carbamate
CID 170832275
N-[4-(4-bromo-2-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171884118
4-(methylamino)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butane-1,2-diol
CID 171890180

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2H-indazol-3-yl)-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-(6-bromo-2H-indazol-3-yl)-4-(methylamino)butane-1,2-diol (CID 171891347) is 1-(6-bromo-2H-indazol-3-yl)-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-(6-bromo-2H-indazol-3-yl)-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-(6-bromo-2H-indazol-3-yl)-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1[nH]nc2cc(Br)ccc12.
What is the InChIKey of 1-(6-bromo-2H-indazol-3-yl)-4-(methylamino)butane-1,2-diol?
The InChIKey is GXGIDOZFEPVHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-14-5-4-10(17)12(18)11-8-3-2-7(13)6-9(8)15-16-11/h2-3,6,10,12,14,17-18H,4-5H2,1H3,(H,15,16).
What are the key properties of 1-(6-bromo-2H-indazol-3-yl)-4-(methylamino)butane-1,2-diol?
1-(6-bromo-2H-indazol-3-yl)-4-(methylamino)butane-1,2-diol has a molecular weight of 314.18 g/mol, XLogP of 1.33, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2H-indazol-3-yl)-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171891347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).