(3-bromo-4-fluorophenyl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanone

C20H17BrFN3O3 — CID 176664728

IUPAC(3-bromo-4-fluorophenyl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanone
SMILESO=C(c1ccc(F)c(Br)c1)c1nn(C2CCCCC2)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C20H17BrFN3O3/c21-16-10-12(6-9-17(16)22)20(26)19-15-8-7-14(25(27)28)11-18(15)24(23-19)13-4-2-1-3-5-13/h6-11,13H,1-5H2
InChIKeySJDVKNCDVSFJFV-UHFFFAOYSA-N
MW446.28 g/mol
LogP5.58
Rot. Bonds4

About (3-bromo-4-fluorophenyl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanone

(3-bromo-4-fluorophenyl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanone (PubChem CID 176664728) has the molecular formula C20H17BrFN3O3 and a molecular weight of 446.28 g/mol. Its IUPAC name is (3-bromo-4-fluorophenyl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-fluorophenyl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanone
PubChem CID176664728
Molecular FormulaC20H17BrFN3O3
Molecular Weight446.28 g/mol
Exact Mass445.04
IUPAC Name(3-bromo-4-fluorophenyl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanone
SMILESO=C(c1ccc(F)c(Br)c1)c1nn(C2CCCCC2)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C20H17BrFN3O3/c21-16-10-12(6-9-17(16)22)20(26)19-15-8-7-14(25(27)28)11-18(15)24(23-19)13-4-2-1-3-5-13/h6-11,13H,1-5H2
InChIKeySJDVKNCDVSFJFV-UHFFFAOYSA-N
XLogP5.58
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.28
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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
1-[7-Bromo-2-(2-fluoro-4-nitrophenyl)indazol-5-yl]ethanone
CID 155325102
[5-(1-Cyclohexyl-6-nitroindazole-3-carbonyl)-2-fluorophenyl] thiohypochlorite
CID 176664691
(3-Bromo-4-fluorophenyl)-(1-cyclopentyl-6-nitroindazol-3-yl)methanone
CID 176664740
(1-Benzyl-7-bromoindazol-3-yl)-cyclohexylmethanone
CID 11406830
2-(3-Bromo-5-nitro-1H-indazol-1-yl)-1-phenylethanone
CID 139050536
(1-Benzyl-7-bromoindazol-3-yl)-(4-fluorophenyl)methanone
CID 12995043
[2-(3-Aminopropyl)-6-nitro-1-oxidoindazol-1-ium-3-yl]-(4-methylphenyl)methanone
CID 24982224
1-(3-Bromo-5-fluorophenyl)-2-(1-methylindazol-3-yl)ethanone
CID 66424026
1-(3-Bromo-4-fluorophenyl)-2-(1-methylindazol-3-yl)ethanone
CID 82788871
2-(3-Bromo-4-fluorophenyl)-1-(1-methylindazol-3-yl)ethanone
CID 103124090

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-fluorophenyl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanone?
The IUPAC name of (3-bromo-4-fluorophenyl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanone (CID 176664728) is (3-bromo-4-fluorophenyl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanone.
What is the SMILES notation for (3-bromo-4-fluorophenyl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanone?
The canonical SMILES for (3-bromo-4-fluorophenyl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanone is O=C(c1ccc(F)c(Br)c1)c1nn(C2CCCCC2)c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of (3-bromo-4-fluorophenyl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanone?
The InChIKey is SJDVKNCDVSFJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN3O3/c21-16-10-12(6-9-17(16)22)20(26)19-15-8-7-14(25(27)28)11-18(15)24(23-19)13-4-2-1-3-5-13/h6-11,13H,1-5H2.
What are the key properties of (3-bromo-4-fluorophenyl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanone?
(3-bromo-4-fluorophenyl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanone has a molecular weight of 446.28 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-fluorophenyl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanone is sourced from PubChem (CID 176664728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).