(7-bromo-2,3-dimethyl-5-nitroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone;ethane

C18H16BrClFN3O3 — CID 170750132

IUPAC(7-bromo-2,3-dimethyl-5-nitroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone;ethane
SMILESCC.Cc1c2cc([N+](=O)[O-])c(C(=O)c3cc(F)ccc3Cl)c(Br)c2nn1C
InChIInChI=1S/C16H10BrClFN3O3.C2H6/c1-7-9-6-12(22(24)25)13(14(17)15(9)20-21(7)2)16(23)10-5-8(19)3-4-11(10)18;1-2/h3-6H,1-2H3;1-2H3
InChIKeyNQTGXIZOYKUNJP-UHFFFAOYSA-N
MW456.70 g/mol
LogP5.60
Rot. Bonds3

About (7-bromo-2,3-dimethyl-5-nitroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone;ethane

(7-bromo-2,3-dimethyl-5-nitroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone;ethane (PubChem CID 170750132) has the molecular formula C18H16BrClFN3O3 and a molecular weight of 456.70 g/mol. Its IUPAC name is (7-bromo-2,3-dimethyl-5-nitroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone;ethane.

Molecular Properties

Compound Name(7-bromo-2,3-dimethyl-5-nitroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone;ethane
PubChem CID170750132
Molecular FormulaC18H16BrClFN3O3
Molecular Weight456.70 g/mol
Exact Mass455.00
IUPAC Name(7-bromo-2,3-dimethyl-5-nitroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone;ethane
SMILESCC.Cc1c2cc([N+](=O)[O-])c(C(=O)c3cc(F)ccc3Cl)c(Br)c2nn1C
InChIInChI=1S/C16H10BrClFN3O3.C2H6/c1-7-9-6-12(22(24)25)13(14(17)15(9)20-21(7)2)16(23)10-5-8(19)3-4-11(10)18;1-2/h3-6H,1-2H3;1-2H3
InChIKeyNQTGXIZOYKUNJP-UHFFFAOYSA-N
XLogP5.60
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.70
LogP ≤ 55.60
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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Frequently Asked Questions

What is the IUPAC name of (7-bromo-2,3-dimethyl-5-nitroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone;ethane?
The IUPAC name of (7-bromo-2,3-dimethyl-5-nitroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone;ethane (CID 170750132) is (7-bromo-2,3-dimethyl-5-nitroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone;ethane.
What is the SMILES notation for (7-bromo-2,3-dimethyl-5-nitroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone;ethane?
The canonical SMILES for (7-bromo-2,3-dimethyl-5-nitroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone;ethane is CC.Cc1c2cc([N+](=O)[O-])c(C(=O)c3cc(F)ccc3Cl)c(Br)c2nn1C.
What is the InChIKey of (7-bromo-2,3-dimethyl-5-nitroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone;ethane?
The InChIKey is NQTGXIZOYKUNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClFN3O3.C2H6/c1-7-9-6-12(22(24)25)13(14(17)15(9)20-21(7)2)16(23)10-5-8(19)3-4-11(10)18;1-2/h3-6H,1-2H3;1-2H3.
What are the key properties of (7-bromo-2,3-dimethyl-5-nitroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone;ethane?
(7-bromo-2,3-dimethyl-5-nitroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone;ethane has a molecular weight of 456.70 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-2,3-dimethyl-5-nitroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone;ethane is sourced from PubChem (CID 170750132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).