[5-(1-cyclohexyl-6-nitroindazole-3-carbonyl)-2-fluorophenyl] thiohypochlorite

C20H17ClFN3O3S — CID 176664691

IUPAC[5-(1-cyclohexyl-6-nitroindazole-3-carbonyl)-2-fluorophenyl] thiohypochlorite
SMILESO=C(c1ccc(F)c(SCl)c1)c1nn(C2CCCCC2)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C20H17ClFN3O3S/c21-29-18-10-12(6-9-16(18)22)20(26)19-15-8-7-14(25(27)28)11-17(15)24(23-19)13-4-2-1-3-5-13/h6-11,13H,1-5H2
InChIKeyOFNGXFQAGHZQFC-UHFFFAOYSA-N
MW433.89 g/mol
LogP6.07
Rot. Bonds5

About [5-(1-cyclohexyl-6-nitroindazole-3-carbonyl)-2-fluorophenyl] thiohypochlorite

[5-(1-cyclohexyl-6-nitroindazole-3-carbonyl)-2-fluorophenyl] thiohypochlorite (PubChem CID 176664691) has the molecular formula C20H17ClFN3O3S and a molecular weight of 433.89 g/mol. Its IUPAC name is [5-(1-cyclohexyl-6-nitroindazole-3-carbonyl)-2-fluorophenyl] thiohypochlorite.

Molecular Properties

Compound Name[5-(1-cyclohexyl-6-nitroindazole-3-carbonyl)-2-fluorophenyl] thiohypochlorite
PubChem CID176664691
Molecular FormulaC20H17ClFN3O3S
Molecular Weight433.89 g/mol
Exact Mass433.07
IUPAC Name[5-(1-cyclohexyl-6-nitroindazole-3-carbonyl)-2-fluorophenyl] thiohypochlorite
SMILESO=C(c1ccc(F)c(SCl)c1)c1nn(C2CCCCC2)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C20H17ClFN3O3S/c21-29-18-10-12(6-9-16(18)22)20(26)19-15-8-7-14(25(27)28)11-17(15)24(23-19)13-4-2-1-3-5-13/h6-11,13H,1-5H2
InChIKeyOFNGXFQAGHZQFC-UHFFFAOYSA-N
XLogP6.07
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.89
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-amino-3-oxopropyl)-3-(4-methylbenzoyl)-6-nitro-2H-indazole 1-oxide
CID 24820087
Trifluoro-acetate3-[3-(4-methyl-benzoyl)-6-nitro-1-oxy-indazol-2-yl]-propyl-ammonium
CID 24982223
4-[3-(4-Methyl-benzoyl)-6-nitro-1-oxy-indazol-2-yl]-butyramide
CID 24979622
1-(1-Benzyl-6-nitroindazol-3-yl)-2,2,2-trifluoroethanone
CID 140120664
N-tert-butyl-3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide
CID 176664690
5-(1-Cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonyl chloride
CID 176664703
(3-Bromo-4-fluorophenyl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanone
CID 176664728
N-tert-butyl-5-[1-cyclohexyl-6-(ethylsulfonylamino)indazole-3-carbonyl]-2-fluorobenzenesulfonamide
CID 176664735
(3-Bromo-4-fluorophenyl)-(1-cyclopentyl-6-nitroindazol-3-yl)methanone
CID 176664740
(1-Cyclopentyl-6-nitroindazol-3-yl)-[3-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenyl]methanone
CID 176664749
5-(6-amino-1-cyclohexylindazole-3-carbonyl)-N-tert-butyl-2-fluorobenzenesulfonamide
CID 176664750
N-tert-butyl-5-[1-cyclohexyl-6-(methanesulfonamido)indazole-3-carbonyl]-2-fluorobenzenesulfonamide
CID 176664757

Frequently Asked Questions

What is the IUPAC name of [5-(1-cyclohexyl-6-nitroindazole-3-carbonyl)-2-fluorophenyl] thiohypochlorite?
The IUPAC name of [5-(1-cyclohexyl-6-nitroindazole-3-carbonyl)-2-fluorophenyl] thiohypochlorite (CID 176664691) is [5-(1-cyclohexyl-6-nitroindazole-3-carbonyl)-2-fluorophenyl] thiohypochlorite.
What is the SMILES notation for [5-(1-cyclohexyl-6-nitroindazole-3-carbonyl)-2-fluorophenyl] thiohypochlorite?
The canonical SMILES for [5-(1-cyclohexyl-6-nitroindazole-3-carbonyl)-2-fluorophenyl] thiohypochlorite is O=C(c1ccc(F)c(SCl)c1)c1nn(C2CCCCC2)c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of [5-(1-cyclohexyl-6-nitroindazole-3-carbonyl)-2-fluorophenyl] thiohypochlorite?
The InChIKey is OFNGXFQAGHZQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3S/c21-29-18-10-12(6-9-16(18)22)20(26)19-15-8-7-14(25(27)28)11-17(15)24(23-19)13-4-2-1-3-5-13/h6-11,13H,1-5H2.
What are the key properties of [5-(1-cyclohexyl-6-nitroindazole-3-carbonyl)-2-fluorophenyl] thiohypochlorite?
[5-(1-cyclohexyl-6-nitroindazole-3-carbonyl)-2-fluorophenyl] thiohypochlorite has a molecular weight of 433.89 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-cyclohexyl-6-nitroindazole-3-carbonyl)-2-fluorophenyl] thiohypochlorite is sourced from PubChem (CID 176664691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).