tert-butyl 5-bromo-3-pyridin-4-ylindazole-1-carboxylate

C17H16BrN3O2 — CID 67517467

IUPACtert-butyl 5-bromo-3-pyridin-4-ylindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccncc2)c2cc(Br)ccc21
InChIInChI=1S/C17H16BrN3O2/c1-17(2,3)23-16(22)21-14-5-4-12(18)10-13(14)15(20-21)11-6-8-19-9-7-11/h4-10H,1-3H3
InChIKeyGWXVGUBRUMMMJV-UHFFFAOYSA-N
MW374.24 g/mol
LogP4.64
Rot. Bonds1

About tert-butyl 5-bromo-3-pyridin-4-ylindazole-1-carboxylate

tert-butyl 5-bromo-3-pyridin-4-ylindazole-1-carboxylate (PubChem CID 67517467) has the molecular formula C17H16BrN3O2 and a molecular weight of 374.24 g/mol. Its IUPAC name is tert-butyl 5-bromo-3-pyridin-4-ylindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-3-pyridin-4-ylindazole-1-carboxylate
PubChem CID67517467
Molecular FormulaC17H16BrN3O2
Molecular Weight374.24 g/mol
Exact Mass373.04
IUPAC Nametert-butyl 5-bromo-3-pyridin-4-ylindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccncc2)c2cc(Br)ccc21
InChIInChI=1S/C17H16BrN3O2/c1-17(2,3)23-16(22)21-14-5-4-12(18)10-13(14)15(20-21)11-6-8-19-9-7-11/h4-10H,1-3H3
InChIKeyGWXVGUBRUMMMJV-UHFFFAOYSA-N
XLogP4.64
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indazole-1-carboxylate
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tert-butyl 3-[4-(hydroxymethyl)phenyl]indazole-1-carboxylate
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tert-butyl 3-(3-carbamoylphenyl)-5-methylindazole-1-carboxylate
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tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate
CID 21072274
5-bromo-3-methyl-1H-isoindole;tert-butyl 5-bromo-3-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine
CID 159595112
tert-butyl 5-bromoindole-1-carboxylate
CID 76974567

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3-pyridin-4-ylindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-3-pyridin-4-ylindazole-1-carboxylate (CID 67517467) is tert-butyl 5-bromo-3-pyridin-4-ylindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-3-pyridin-4-ylindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-3-pyridin-4-ylindazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(-c2ccncc2)c2cc(Br)ccc21.
What is the InChIKey of tert-butyl 5-bromo-3-pyridin-4-ylindazole-1-carboxylate?
The InChIKey is GWXVGUBRUMMMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O2/c1-17(2,3)23-16(22)21-14-5-4-12(18)10-13(14)15(20-21)11-6-8-19-9-7-11/h4-10H,1-3H3.
What are the key properties of tert-butyl 5-bromo-3-pyridin-4-ylindazole-1-carboxylate?
tert-butyl 5-bromo-3-pyridin-4-ylindazole-1-carboxylate has a molecular weight of 374.24 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-3-pyridin-4-ylindazole-1-carboxylate is sourced from PubChem (CID 67517467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).