3-[[6-(1-aminoethyl)-4-chloro-1H-indazol-7-yl]oxy]propane-1,2-diol;hydrochloride

C12H17Cl2N3O3 — CID 129097415

IUPAC3-[[6-(1-aminoethyl)-4-chloro-1H-indazol-7-yl]oxy]propane-1,2-diol;hydrochloride
SMILESCC(N)c1cc(Cl)c2cn[nH]c2c1OCC(O)CO.Cl
InChIInChI=1S/C12H16ClN3O3.ClH/c1-6(14)8-2-10(13)9-3-15-16-11(9)12(8)19-5-7(18)4-17;/h2-3,6-7,17-18H,4-5,14H2,1H3,(H,15,16);1H
InChIKeyVALOHHMTYFBRBV-UHFFFAOYSA-N
MW322.19 g/mol
LogP1.39
Rot. Bonds5

About 3-[[6-(1-aminoethyl)-4-chloro-1H-indazol-7-yl]oxy]propane-1,2-diol;hydrochloride

3-[[6-(1-aminoethyl)-4-chloro-1H-indazol-7-yl]oxy]propane-1,2-diol;hydrochloride (PubChem CID 129097415) has the molecular formula C12H17Cl2N3O3 and a molecular weight of 322.19 g/mol. Its IUPAC name is 3-[[6-(1-aminoethyl)-4-chloro-1H-indazol-7-yl]oxy]propane-1,2-diol;hydrochloride.

Molecular Properties

Compound Name3-[[6-(1-aminoethyl)-4-chloro-1H-indazol-7-yl]oxy]propane-1,2-diol;hydrochloride
PubChem CID129097415
Molecular FormulaC12H17Cl2N3O3
Molecular Weight322.19 g/mol
Exact Mass321.06
IUPAC Name3-[[6-(1-aminoethyl)-4-chloro-1H-indazol-7-yl]oxy]propane-1,2-diol;hydrochloride
SMILESCC(N)c1cc(Cl)c2cn[nH]c2c1OCC(O)CO.Cl
InChIInChI=1S/C12H16ClN3O3.ClH/c1-6(14)8-2-10(13)9-3-15-16-11(9)12(8)19-5-7(18)4-17;/h2-3,6-7,17-18H,4-5,14H2,1H3,(H,15,16);1H
InChIKeyVALOHHMTYFBRBV-UHFFFAOYSA-N
XLogP1.39
TPSA104.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(1-aminoethyl)-4-chloro-1H-indazol-7-yl]oxy]propane-1,2-diol;hydrochloride?
The IUPAC name of 3-[[6-(1-aminoethyl)-4-chloro-1H-indazol-7-yl]oxy]propane-1,2-diol;hydrochloride (CID 129097415) is 3-[[6-(1-aminoethyl)-4-chloro-1H-indazol-7-yl]oxy]propane-1,2-diol;hydrochloride.
What is the SMILES notation for 3-[[6-(1-aminoethyl)-4-chloro-1H-indazol-7-yl]oxy]propane-1,2-diol;hydrochloride?
The canonical SMILES for 3-[[6-(1-aminoethyl)-4-chloro-1H-indazol-7-yl]oxy]propane-1,2-diol;hydrochloride is CC(N)c1cc(Cl)c2cn[nH]c2c1OCC(O)CO.Cl.
What is the InChIKey of 3-[[6-(1-aminoethyl)-4-chloro-1H-indazol-7-yl]oxy]propane-1,2-diol;hydrochloride?
The InChIKey is VALOHHMTYFBRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3.ClH/c1-6(14)8-2-10(13)9-3-15-16-11(9)12(8)19-5-7(18)4-17;/h2-3,6-7,17-18H,4-5,14H2,1H3,(H,15,16);1H.
What are the key properties of 3-[[6-(1-aminoethyl)-4-chloro-1H-indazol-7-yl]oxy]propane-1,2-diol;hydrochloride?
3-[[6-(1-aminoethyl)-4-chloro-1H-indazol-7-yl]oxy]propane-1,2-diol;hydrochloride has a molecular weight of 322.19 g/mol, XLogP of 1.39, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(1-aminoethyl)-4-chloro-1H-indazol-7-yl]oxy]propane-1,2-diol;hydrochloride is sourced from PubChem (CID 129097415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).