5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate

C19H18Br2N4O2 — CID 159314489

IUPAC5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate
SMILESBrc1ccc2[nH]ncc2c1.CC(C)(C)OC(=O)n1ncc2cc(Br)ccc21
InChIInChI=1S/C12H13BrN2O2.C7H5BrN2/c1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15;8-6-1-2-7-5(3-6)4-9-10-7/h4-7H,1-3H3;1-4H,(H,9,10)
InChIKeyLCYRWBJABPGMJQ-UHFFFAOYSA-N
MW494.19 g/mol
LogP5.91
Rot. Bonds

About 5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate

5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate (PubChem CID 159314489) has the molecular formula C19H18Br2N4O2 and a molecular weight of 494.19 g/mol. Its IUPAC name is 5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate.

Molecular Properties

Compound Name5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate
PubChem CID159314489
Molecular FormulaC19H18Br2N4O2
Molecular Weight494.19 g/mol
Exact Mass491.98
IUPAC Name5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate
SMILESBrc1ccc2[nH]ncc2c1.CC(C)(C)OC(=O)n1ncc2cc(Br)ccc21
InChIInChI=1S/C12H13BrN2O2.C7H5BrN2/c1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15;8-6-1-2-7-5(3-6)4-9-10-7/h4-7H,1-3H3;1-4H,(H,9,10)
InChIKeyLCYRWBJABPGMJQ-UHFFFAOYSA-N
XLogP5.91
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.19
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-Bromo-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazole
CID 83446614
5-Bromo-1H-indazole, N1-BOC protected
CID 22832025
tert-butyl 3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 168298378
tert-butyl N-[(Z)-1,1-bis(5-bromo-1H-indol-3-yl)propan-2-ylideneamino]carbamate
CID 132819969
5-Bromo-1-Boc-6-fluoro-1H-indazole
CID 129949853
Tert-butyl 5-bromo-4-fluoroindazole-1-carboxylate
CID 164842640
(E)-5-bromo-3-[2-(4-tert-butoxycarbonylaminopyridin-3-yl)vinyl]-1H-indazole
CID 23088455
5-Bromo-1-(1-Boc-4-piperidyl)-1H-indazole
CID 57095854
1-(5-Bromoindazol-1-yl)ethanone;4-bromo-2-methylaniline
CID 68721105
Tert-butyl 5-bromo-3-phenyl-1h-indazole-1-carboxylate
CID 68721696
2-Methylpropyl 5-bromoindazole-1-carboxylate
CID 68848674
Butyl 5-bromoindazole-1-carboxylate
CID 69187718

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate?
The IUPAC name of 5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate (CID 159314489) is 5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate.
What is the SMILES notation for 5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate?
The canonical SMILES for 5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate is Brc1ccc2[nH]ncc2c1.CC(C)(C)OC(=O)n1ncc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate?
The InChIKey is LCYRWBJABPGMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2.C7H5BrN2/c1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15;8-6-1-2-7-5(3-6)4-9-10-7/h4-7H,1-3H3;1-4H,(H,9,10).
What are the key properties of 5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate?
5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate has a molecular weight of 494.19 g/mol, XLogP of 5.91, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate is sourced from PubChem (CID 159314489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).