(7-bromo-2,3-dimethyl-5-nitro-3,3a-dihydroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone

C16H12BrClFN3O3 — CID 170750523

IUPAC(7-bromo-2,3-dimethyl-5-nitro-3,3a-dihydroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone
SMILESCC1C2C=C([N+](=O)[O-])C(C(=O)c3cc(F)ccc3Cl)=C(Br)C2=NN1C
InChIInChI=1S/C16H12BrClFN3O3/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/h3-7,9H,1-2H3
InChIKeyUQUNRIPSRFQTSL-UHFFFAOYSA-N
MW428.65 g/mol
LogP3.79
Rot. Bonds3

About (7-bromo-2,3-dimethyl-5-nitro-3,3a-dihydroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone

(7-bromo-2,3-dimethyl-5-nitro-3,3a-dihydroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone (PubChem CID 170750523) has the molecular formula C16H12BrClFN3O3 and a molecular weight of 428.65 g/mol. Its IUPAC name is (7-bromo-2,3-dimethyl-5-nitro-3,3a-dihydroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone.

Molecular Properties

Compound Name(7-bromo-2,3-dimethyl-5-nitro-3,3a-dihydroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone
PubChem CID170750523
Molecular FormulaC16H12BrClFN3O3
Molecular Weight428.65 g/mol
Exact Mass426.97
IUPAC Name(7-bromo-2,3-dimethyl-5-nitro-3,3a-dihydroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone
SMILESCC1C2C=C([N+](=O)[O-])C(C(=O)c3cc(F)ccc3Cl)=C(Br)C2=NN1C
InChIInChI=1S/C16H12BrClFN3O3/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/h3-7,9H,1-2H3
InChIKeyUQUNRIPSRFQTSL-UHFFFAOYSA-N
XLogP3.79
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.65
LogP ≤ 53.79
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

(7-bromo-2,3-dimethyl-5-nitroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone;ethane
CID 170750132
(2-chloro-5-fluorophenyl)-(4-methyl-3-nitrophenyl)methanone
CID 177201657
(2-bromophenyl)-(2-chloro-5-fluorophenyl)methanone
CID 105394203
2-chloro-1-(2-chloro-5-fluorophenyl)propan-1-one
CID 118804223
(5-bromo-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-(2-chloro-5-fluorophenyl)methanone
CID 170750981
(2-chloro-5-fluorophenyl)-(6-chloro-3-pyridinyl)methanone
CID 105394341
(2-chloro-5-fluorophenyl)-(5-chlorothiophen-2-yl)methanone
CID 105396607
(2-chloro-5-fluorophenyl)-(2-chlorofuran-3-yl)methanone
CID 106691354
(5-amino-7-bromo-2,3-dimethylindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone
CID 170750187
1-(2-chloro-5-fluorophenyl)-2-methylpropan-1-one
CID 105394181
2-chloro-5-fluoro-N-hydroxybenzamide
CID 130688031
acetic acid;1,2-dichloro-4-fluorobenzene
CID 174538740

Frequently Asked Questions

What is the IUPAC name of (7-bromo-2,3-dimethyl-5-nitro-3,3a-dihydroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone?
The IUPAC name of (7-bromo-2,3-dimethyl-5-nitro-3,3a-dihydroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone (CID 170750523) is (7-bromo-2,3-dimethyl-5-nitro-3,3a-dihydroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone.
What is the SMILES notation for (7-bromo-2,3-dimethyl-5-nitro-3,3a-dihydroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone?
The canonical SMILES for (7-bromo-2,3-dimethyl-5-nitro-3,3a-dihydroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone is CC1C2C=C([N+](=O)[O-])C(C(=O)c3cc(F)ccc3Cl)=C(Br)C2=NN1C.
What is the InChIKey of (7-bromo-2,3-dimethyl-5-nitro-3,3a-dihydroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone?
The InChIKey is UQUNRIPSRFQTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClFN3O3/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/h3-7,9H,1-2H3.
What are the key properties of (7-bromo-2,3-dimethyl-5-nitro-3,3a-dihydroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone?
(7-bromo-2,3-dimethyl-5-nitro-3,3a-dihydroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone has a molecular weight of 428.65 g/mol, XLogP of 3.79, 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-nitro-3,3a-dihydroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone is sourced from PubChem (CID 170750523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).