(3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-fluoroindazole-3-carboxylate;methyl 6-fluoro-1H-indazole-3-carboxylate

C30H23BBr2F2N4O6 — CID 158631749

IUPAC(3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-fluoroindazole-3-carboxylate;methyl 6-fluoro-1H-indazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c2cc(F)ccc12.COC(=O)c1nn(-c2cccc(Br)c2)c2cc(F)ccc12.OB(O)c1cccc(Br)c1
InChIInChI=1S/C15H10BrFN2O2.C9H7FN2O2.C6H6BBrO2/c1-21-15(20)14-12-6-5-10(17)8-13(12)19(18-14)11-4-2-3-9(16)7-11;1-14-9(13)8-6-3-2-5(10)4-7(6)11-12-8;8-6-3-1-2-5(4-6)7(9)10/h2-8H,1H3;2-4H,1H3,(H,11,12);1-4,9-10H
InChIKeyHZGYWGVSDRJFAF-UHFFFAOYSA-N
MW744.15 g/mol
LogP5.33
Rot. Bonds4

About (3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-fluoroindazole-3-carboxylate;methyl 6-fluoro-1H-indazole-3-carboxylate

(3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-fluoroindazole-3-carboxylate;methyl 6-fluoro-1H-indazole-3-carboxylate (PubChem CID 158631749) has the molecular formula C30H23BBr2F2N4O6 and a molecular weight of 744.15 g/mol. Its IUPAC name is (3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-fluoroindazole-3-carboxylate;methyl 6-fluoro-1H-indazole-3-carboxylate.

Molecular Properties

Compound Name(3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-fluoroindazole-3-carboxylate;methyl 6-fluoro-1H-indazole-3-carboxylate
PubChem CID158631749
Molecular FormulaC30H23BBr2F2N4O6
Molecular Weight744.15 g/mol
Exact Mass742.00
IUPAC Name(3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-fluoroindazole-3-carboxylate;methyl 6-fluoro-1H-indazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c2cc(F)ccc12.COC(=O)c1nn(-c2cccc(Br)c2)c2cc(F)ccc12.OB(O)c1cccc(Br)c1
InChIInChI=1S/C15H10BrFN2O2.C9H7FN2O2.C6H6BBrO2/c1-21-15(20)14-12-6-5-10(17)8-13(12)19(18-14)11-4-2-3-9(16)7-11;1-14-9(13)8-6-3-2-5(10)4-7(6)11-12-8;8-6-3-1-2-5(4-6)7(9)10/h2-8H,1H3;2-4H,1H3,(H,11,12);1-4,9-10H
InChIKeyHZGYWGVSDRJFAF-UHFFFAOYSA-N
XLogP5.33
TPSA139.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.15
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

6-bromo-1H-indazole-3-carboxylic acid;methyl 6-bromo-1H-indazole-3-carboxylate;molecular hydrogen
CID 159296138
6-fluoro-1H-indole-2,3-dione;methyl 6-fluoro-1H-indazole-3-carboxylate
CID 159968381
(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-5-fluoroindazole-3-carboxylate;methyl 5-fluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate
CID 162208836
methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178088151
6-fluoro-1H-indazole-3-carbonyl chloride
CID 53404488
methyl 6-(dimethylamino)-1H-indazole-3-carboxylate
CID 174716841
ethane;methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178088150
methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 94068963
methyl 6-isocyano-1H-indazole-3-carboxylate
CID 123684717
ethyl 1-(3-bromophenyl)-4-[(4-fluorophenyl)methoxy]-6-oxopyridazine-3-carboxylate
CID 18579741
(3S)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)indazole-3-carboxylate;methyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate
CID 158101496
methyl 3-carbamoyl-1H-indazole-6-carboxylate
CID 166522746

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-fluoroindazole-3-carboxylate;methyl 6-fluoro-1H-indazole-3-carboxylate?
The IUPAC name of (3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-fluoroindazole-3-carboxylate;methyl 6-fluoro-1H-indazole-3-carboxylate (CID 158631749) is (3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-fluoroindazole-3-carboxylate;methyl 6-fluoro-1H-indazole-3-carboxylate.
What is the SMILES notation for (3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-fluoroindazole-3-carboxylate;methyl 6-fluoro-1H-indazole-3-carboxylate?
The canonical SMILES for (3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-fluoroindazole-3-carboxylate;methyl 6-fluoro-1H-indazole-3-carboxylate is COC(=O)c1n[nH]c2cc(F)ccc12.COC(=O)c1nn(-c2cccc(Br)c2)c2cc(F)ccc12.OB(O)c1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-fluoroindazole-3-carboxylate;methyl 6-fluoro-1H-indazole-3-carboxylate?
The InChIKey is HZGYWGVSDRJFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrFN2O2.C9H7FN2O2.C6H6BBrO2/c1-21-15(20)14-12-6-5-10(17)8-13(12)19(18-14)11-4-2-3-9(16)7-11;1-14-9(13)8-6-3-2-5(10)4-7(6)11-12-8;8-6-3-1-2-5(4-6)7(9)10/h2-8H,1H3;2-4H,1H3,(H,11,12);1-4,9-10H.
What are the key properties of (3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-fluoroindazole-3-carboxylate;methyl 6-fluoro-1H-indazole-3-carboxylate?
(3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-fluoroindazole-3-carboxylate;methyl 6-fluoro-1H-indazole-3-carboxylate has a molecular weight of 744.15 g/mol, XLogP of 5.33, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-fluoroindazole-3-carboxylate;methyl 6-fluoro-1H-indazole-3-carboxylate is sourced from PubChem (CID 158631749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).