(5-amino-7-bromo-2,3-dimethylindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone

C16H12BrClFN3O — CID 170750187

IUPAC(5-amino-7-bromo-2,3-dimethylindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone
SMILESCc1c2cc(N)c(C(=O)c3cc(F)ccc3Cl)c(Br)c2nn1C
InChIInChI=1S/C16H12BrClFN3O/c1-7-9-6-12(20)13(14(17)15(9)21-22(7)2)16(23)10-5-8(19)3-4-11(10)18/h3-6H,20H2,1-2H3
InChIKeyWBPUDSPIAJHMRC-UHFFFAOYSA-N
MW396.65 g/mol
LogP4.25
Rot. Bonds2

About (5-amino-7-bromo-2,3-dimethylindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone

(5-amino-7-bromo-2,3-dimethylindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone (PubChem CID 170750187) has the molecular formula C16H12BrClFN3O and a molecular weight of 396.65 g/mol. Its IUPAC name is (5-amino-7-bromo-2,3-dimethylindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone.

Molecular Properties

Compound Name(5-amino-7-bromo-2,3-dimethylindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone
PubChem CID170750187
Molecular FormulaC16H12BrClFN3O
Molecular Weight396.65 g/mol
Exact Mass394.98
IUPAC Name(5-amino-7-bromo-2,3-dimethylindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone
SMILESCc1c2cc(N)c(C(=O)c3cc(F)ccc3Cl)c(Br)c2nn1C
InChIInChI=1S/C16H12BrClFN3O/c1-7-9-6-12(20)13(14(17)15(9)21-22(7)2)16(23)10-5-8(19)3-4-11(10)18/h3-6H,20H2,1-2H3
InChIKeyWBPUDSPIAJHMRC-UHFFFAOYSA-N
XLogP4.25
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.65
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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
5-amino-6-(2-chloro-5-fluorobenzoyl)-3-ethenyl-2-methylindazole-7-carbonitrile
CID 170750331
5-amino-6-(2-chloro-5-fluorobenzoyl)-1-methylindazole-7-carbonitrile
CID 170750034
[2-amino-4,6-dibromo-1-(3-hydroxypropyl)benzimidazol-5-yl]-(2-chloro-5-fluorophenyl)methanone
CID 177201927
(2-amino-5-fluorophenyl)-(2-chloro-4,5-dimethylphenyl)methanone
CID 113319706
[2-amino-4,6-dibromo-1-(2-hydroxypropyl)benzimidazol-5-yl]-(2-chloro-5-fluorophenyl)methanone
CID 177201568
(2-bromophenyl)-(2-chloro-5-fluorophenyl)methanone
CID 105394203
(2-chloro-5-fluorophenyl)-(2,4,5-trimethylfuran-3-yl)methanone
CID 105396746
(2-amino-5-fluorophenyl)-(4-bromo-1-methylpyrazol-5-yl)methanone
CID 114642162
(2-amino-5-fluorophenyl)-(1-methylpyrazol-3-yl)methanone
CID 103130515
5-amino-6-(2-chloro-5-fluorophenyl)-3-fluoro-6-hydroxy-2-methyl-7H-pyrrolo[3,4-g]indazol-8-one
CID 170750101
3-amino-2-[[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]amino]-5-fluorobenzoic acid
CID 142521662

Frequently Asked Questions

What is the IUPAC name of (5-amino-7-bromo-2,3-dimethylindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone?
The IUPAC name of (5-amino-7-bromo-2,3-dimethylindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone (CID 170750187) is (5-amino-7-bromo-2,3-dimethylindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone.
What is the SMILES notation for (5-amino-7-bromo-2,3-dimethylindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone?
The canonical SMILES for (5-amino-7-bromo-2,3-dimethylindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone is Cc1c2cc(N)c(C(=O)c3cc(F)ccc3Cl)c(Br)c2nn1C.
What is the InChIKey of (5-amino-7-bromo-2,3-dimethylindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone?
The InChIKey is WBPUDSPIAJHMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClFN3O/c1-7-9-6-12(20)13(14(17)15(9)21-22(7)2)16(23)10-5-8(19)3-4-11(10)18/h3-6H,20H2,1-2H3.
What are the key properties of (5-amino-7-bromo-2,3-dimethylindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone?
(5-amino-7-bromo-2,3-dimethylindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone has a molecular weight of 396.65 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-7-bromo-2,3-dimethylindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone is sourced from PubChem (CID 170750187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).