4-bromo-3-chloro-5-methyl-1-(oxan-2-yl)indazole;3-chloro-5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane

C34H48BBrCl2N4O4 — CID 158976029

IUPAC4-bromo-3-chloro-5-methyl-1-(oxan-2-yl)indazole;3-chloro-5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane
SMILESC.C.Cc1ccc2c(c(Cl)nn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1.Cc1ccc2c(c(Cl)nn2C2CCCCO2)c1Br
InChIInChI=1S/C19H26BClN2O3.C13H14BrClN2O.2CH4/c1-12-9-10-13-15(16(12)20-25-18(2,3)19(4,5)26-20)17(21)22-23(13)14-8-6-7-11-24-14;1-8-5-6-9-11(12(8)14)13(15)16-17(9)10-4-2-3-7-18-10;;/h9-10,14H,6-8,11H2,1-5H3;5-6,10H,2-4,7H2,1H3;2*1H4
InChIKeyJOKFGNJKUIKCPE-UHFFFAOYSA-N
MW738.40 g/mol
LogP9.73
Rot. Bonds3

About 4-bromo-3-chloro-5-methyl-1-(oxan-2-yl)indazole;3-chloro-5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane

4-bromo-3-chloro-5-methyl-1-(oxan-2-yl)indazole;3-chloro-5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane (PubChem CID 158976029) has the molecular formula C34H48BBrCl2N4O4 and a molecular weight of 738.40 g/mol. Its IUPAC name is 4-bromo-3-chloro-5-methyl-1-(oxan-2-yl)indazole;3-chloro-5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane.

Molecular Properties

Compound Name4-bromo-3-chloro-5-methyl-1-(oxan-2-yl)indazole;3-chloro-5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane
PubChem CID158976029
Molecular FormulaC34H48BBrCl2N4O4
Molecular Weight738.40 g/mol
Exact Mass736.23
IUPAC Name4-bromo-3-chloro-5-methyl-1-(oxan-2-yl)indazole;3-chloro-5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane
SMILESC.C.Cc1ccc2c(c(Cl)nn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1.Cc1ccc2c(c(Cl)nn2C2CCCCO2)c1Br
InChIInChI=1S/C19H26BClN2O3.C13H14BrClN2O.2CH4/c1-12-9-10-13-15(16(12)20-25-18(2,3)19(4,5)26-20)17(21)22-23(13)14-8-6-7-11-24-14;1-8-5-6-9-11(12(8)14)13(15)16-17(9)10-4-2-3-7-18-10;;/h9-10,14H,6-8,11H2,1-5H3;5-6,10H,2-4,7H2,1H3;2*1H4
InChIKeyJOKFGNJKUIKCPE-UHFFFAOYSA-N
XLogP9.73
TPSA72.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.40
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-(oxan-2-yl)-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 169231053
4-bromo-6-chloro-3,5-dimethyl-1-(oxan-2-yl)indazole
CID 169184718
5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine
CID 168837634
1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 59276241
3-bromo-8-chloro-6-(oxan-2-yl)thieno[2,3-e]indazole 1,1-dioxide
CID 168931538
4-bromo-5-methyl-1-(oxan-2-yl)indazole
CID 71307646
3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 168868978
1-fluoro-3-(oxan-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole
CID 169008744
5-cyclopropyl-6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 164534746
1-[(2S)-oxan-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 124635723
3-chloro-1-(oxan-2-yl)indazole
CID 66909910
5-ethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[f]indazole
CID 164535354

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-5-methyl-1-(oxan-2-yl)indazole;3-chloro-5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane?
The IUPAC name of 4-bromo-3-chloro-5-methyl-1-(oxan-2-yl)indazole;3-chloro-5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane (CID 158976029) is 4-bromo-3-chloro-5-methyl-1-(oxan-2-yl)indazole;3-chloro-5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane.
What is the SMILES notation for 4-bromo-3-chloro-5-methyl-1-(oxan-2-yl)indazole;3-chloro-5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane?
The canonical SMILES for 4-bromo-3-chloro-5-methyl-1-(oxan-2-yl)indazole;3-chloro-5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane is C.C.Cc1ccc2c(c(Cl)nn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1.Cc1ccc2c(c(Cl)nn2C2CCCCO2)c1Br.
What is the InChIKey of 4-bromo-3-chloro-5-methyl-1-(oxan-2-yl)indazole;3-chloro-5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane?
The InChIKey is JOKFGNJKUIKCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BClN2O3.C13H14BrClN2O.2CH4/c1-12-9-10-13-15(16(12)20-25-18(2,3)19(4,5)26-20)17(21)22-23(13)14-8-6-7-11-24-14;1-8-5-6-9-11(12(8)14)13(15)16-17(9)10-4-2-3-7-18-10;;/h9-10,14H,6-8,11H2,1-5H3;5-6,10H,2-4,7H2,1H3;2*1H4.
What are the key properties of 4-bromo-3-chloro-5-methyl-1-(oxan-2-yl)indazole;3-chloro-5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane?
4-bromo-3-chloro-5-methyl-1-(oxan-2-yl)indazole;3-chloro-5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane has a molecular weight of 738.40 g/mol, XLogP of 9.73, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-5-methyl-1-(oxan-2-yl)indazole;3-chloro-5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane is sourced from PubChem (CID 158976029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).