4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2H-indazol-3-yl]-2,3-dihydroimidazo[5,1-b][1,3]oxazol-4-ium

C20H17Cl2N4O3+ — CID 129275160

IUPAC4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2H-indazol-3-yl]-2,3-dihydroimidazo[5,1-b][1,3]oxazol-4-ium
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3c([N+]45C=NC=C4OCC5)[nH]nc3c2)c1Cl
InChIInChI=1S/C20H17Cl2N4O3/c1-27-14-8-15(28-2)19(22)17(18(14)21)11-3-4-12-13(7-11)24-25-20(12)26-5-6-29-16(26)9-23-10-26/h3-4,7-10H,5-6H2,1-2H3,(H,24,25)/q+1
InChIKeyHQOPSEUCMLLBOE-UHFFFAOYSA-N
MW432.29 g/mol
LogP4.73
Rot. Bonds4

About 4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2H-indazol-3-yl]-2,3-dihydroimidazo[5,1-b][1,3]oxazol-4-ium

4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2H-indazol-3-yl]-2,3-dihydroimidazo[5,1-b][1,3]oxazol-4-ium (PubChem CID 129275160) has the molecular formula C20H17Cl2N4O3+ and a molecular weight of 432.29 g/mol. Its IUPAC name is 4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2H-indazol-3-yl]-2,3-dihydroimidazo[5,1-b][1,3]oxazol-4-ium.

Molecular Properties

Compound Name4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2H-indazol-3-yl]-2,3-dihydroimidazo[5,1-b][1,3]oxazol-4-ium
PubChem CID129275160
Molecular FormulaC20H17Cl2N4O3+
Molecular Weight432.29 g/mol
Exact Mass431.07
IUPAC Name4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2H-indazol-3-yl]-2,3-dihydroimidazo[5,1-b][1,3]oxazol-4-ium
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3c([N+]45C=NC=C4OCC5)[nH]nc3c2)c1Cl
InChIInChI=1S/C20H17Cl2N4O3/c1-27-14-8-15(28-2)19(22)17(18(14)21)11-3-4-12-13(7-11)24-25-20(12)26-5-6-29-16(26)9-23-10-26/h3-4,7-10H,5-6H2,1-2H3,(H,24,25)/q+1
InChIKeyHQOPSEUCMLLBOE-UHFFFAOYSA-N
XLogP4.73
TPSA68.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.29
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2H-indazol-3-yl]-2,3-dihydroimidazo[5,1-b][1,3]oxazol-4-ium?
The IUPAC name of 4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2H-indazol-3-yl]-2,3-dihydroimidazo[5,1-b][1,3]oxazol-4-ium (CID 129275160) is 4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2H-indazol-3-yl]-2,3-dihydroimidazo[5,1-b][1,3]oxazol-4-ium.
What is the SMILES notation for 4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2H-indazol-3-yl]-2,3-dihydroimidazo[5,1-b][1,3]oxazol-4-ium?
The canonical SMILES for 4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2H-indazol-3-yl]-2,3-dihydroimidazo[5,1-b][1,3]oxazol-4-ium is COc1cc(OC)c(Cl)c(-c2ccc3c([N+]45C=NC=C4OCC5)[nH]nc3c2)c1Cl.
What is the InChIKey of 4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2H-indazol-3-yl]-2,3-dihydroimidazo[5,1-b][1,3]oxazol-4-ium?
The InChIKey is HQOPSEUCMLLBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N4O3/c1-27-14-8-15(28-2)19(22)17(18(14)21)11-3-4-12-13(7-11)24-25-20(12)26-5-6-29-16(26)9-23-10-26/h3-4,7-10H,5-6H2,1-2H3,(H,24,25)/q+1.
What are the key properties of 4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2H-indazol-3-yl]-2,3-dihydroimidazo[5,1-b][1,3]oxazol-4-ium?
4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2H-indazol-3-yl]-2,3-dihydroimidazo[5,1-b][1,3]oxazol-4-ium has a molecular weight of 432.29 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2H-indazol-3-yl]-2,3-dihydroimidazo[5,1-b][1,3]oxazol-4-ium is sourced from PubChem (CID 129275160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).