5-bromo-6-fluoro-1H-indazole;tert-butyl 6-fluoro-5-formylindazole-1-carboxylate;methane

C21H21BrF2N4O3 — CID 159554761

IUPAC5-bromo-6-fluoro-1H-indazole;tert-butyl 6-fluoro-5-formylindazole-1-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)n1ncc2cc(C=O)c(F)cc21.Fc1cc2[nH]ncc2cc1Br
InChIInChI=1S/C13H13FN2O3.C7H4BrFN2.CH4/c1-13(2,3)19-12(18)16-11-5-10(14)9(7-17)4-8(11)6-15-16;8-5-1-4-3-10-11-7(4)2-6(5)9;/h4-7H,1-3H3;1-3H,(H,10,11);1H4
InChIKeyMFVOOTHJWDOYMM-UHFFFAOYSA-N
MW495.32 g/mol
LogP5.87
Rot. Bonds1

About 5-bromo-6-fluoro-1H-indazole;tert-butyl 6-fluoro-5-formylindazole-1-carboxylate;methane

5-bromo-6-fluoro-1H-indazole;tert-butyl 6-fluoro-5-formylindazole-1-carboxylate;methane (PubChem CID 159554761) has the molecular formula C21H21BrF2N4O3 and a molecular weight of 495.32 g/mol. Its IUPAC name is 5-bromo-6-fluoro-1H-indazole;tert-butyl 6-fluoro-5-formylindazole-1-carboxylate;methane.

Molecular Properties

Compound Name5-bromo-6-fluoro-1H-indazole;tert-butyl 6-fluoro-5-formylindazole-1-carboxylate;methane
PubChem CID159554761
Molecular FormulaC21H21BrF2N4O3
Molecular Weight495.32 g/mol
Exact Mass494.08
IUPAC Name5-bromo-6-fluoro-1H-indazole;tert-butyl 6-fluoro-5-formylindazole-1-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)n1ncc2cc(C=O)c(F)cc21.Fc1cc2[nH]ncc2cc1Br
InChIInChI=1S/C13H13FN2O3.C7H4BrFN2.CH4/c1-13(2,3)19-12(18)16-11-5-10(14)9(7-17)4-8(11)6-15-16;8-5-1-4-3-10-11-7(4)2-6(5)9;/h4-7H,1-3H3;1-3H,(H,10,11);1H4
InChIKeyMFVOOTHJWDOYMM-UHFFFAOYSA-N
XLogP5.87
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.32
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromo-2H-indazol-5-yl)-4,6-difluoro-1-methylindazole-5-carboxamide
CID 155128839
5-bromo-1H-indazole;1H-indazole-5-carbaldehyde;methane
CID 157543506
5-Bromo-1-methylindazole;1-(1-methylindazol-5-yl)ethanone
CID 157692745
5-bromo-6-fluoro-1H-indazole;tert-butyl 6-fluoro-5-formylindazole-1-carboxylate
CID 158411090
5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate
CID 159314489
5-bromo-1H-indazole;1H-indazole-5-carbaldehyde
CID 161546845
sodium;5-bromo-6-fluoro-1H-indazole;5-bromo-6-fluoro-1-methylindazole;6-fluoro-1-methylindazole-5-carbaldehyde;hydride;iodomethane;methane;molecular hydrogen
CID 161677507
5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;ethane;1-methylindazole-5-carbaldehyde
CID 162031099
5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;ethane;hydroxylamine;1-methylindazole-5-carbaldehyde
CID 162204210

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-1H-indazole;tert-butyl 6-fluoro-5-formylindazole-1-carboxylate;methane?
The IUPAC name of 5-bromo-6-fluoro-1H-indazole;tert-butyl 6-fluoro-5-formylindazole-1-carboxylate;methane (CID 159554761) is 5-bromo-6-fluoro-1H-indazole;tert-butyl 6-fluoro-5-formylindazole-1-carboxylate;methane.
What is the SMILES notation for 5-bromo-6-fluoro-1H-indazole;tert-butyl 6-fluoro-5-formylindazole-1-carboxylate;methane?
The canonical SMILES for 5-bromo-6-fluoro-1H-indazole;tert-butyl 6-fluoro-5-formylindazole-1-carboxylate;methane is C.CC(C)(C)OC(=O)n1ncc2cc(C=O)c(F)cc21.Fc1cc2[nH]ncc2cc1Br.
What is the InChIKey of 5-bromo-6-fluoro-1H-indazole;tert-butyl 6-fluoro-5-formylindazole-1-carboxylate;methane?
The InChIKey is MFVOOTHJWDOYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3.C7H4BrFN2.CH4/c1-13(2,3)19-12(18)16-11-5-10(14)9(7-17)4-8(11)6-15-16;8-5-1-4-3-10-11-7(4)2-6(5)9;/h4-7H,1-3H3;1-3H,(H,10,11);1H4.
What are the key properties of 5-bromo-6-fluoro-1H-indazole;tert-butyl 6-fluoro-5-formylindazole-1-carboxylate;methane?
5-bromo-6-fluoro-1H-indazole;tert-butyl 6-fluoro-5-formylindazole-1-carboxylate;methane has a molecular weight of 495.32 g/mol, XLogP of 5.87, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-1H-indazole;tert-butyl 6-fluoro-5-formylindazole-1-carboxylate;methane is sourced from PubChem (CID 159554761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).