methyl 7-amino-3-bromo-1,4,5,6-tetrahydroindazole-7-carboxylate

C9H12BrN3O2 — CID 83913792

IUPACmethyl 7-amino-3-bromo-1,4,5,6-tetrahydroindazole-7-carboxylate
SMILESCOC(=O)C1(N)CCCc2c(Br)n[nH]c21
InChIInChI=1S/C9H12BrN3O2/c1-15-8(14)9(11)4-2-3-5-6(9)12-13-7(5)10/h2-4,11H2,1H3,(H,12,13)
InChIKeyZYHXXJYXGQADRH-UHFFFAOYSA-N
MW274.12 g/mol
LogP0.84
Rot. Bonds1

About methyl 7-amino-3-bromo-1,4,5,6-tetrahydroindazole-7-carboxylate

methyl 7-amino-3-bromo-1,4,5,6-tetrahydroindazole-7-carboxylate (PubChem CID 83913792) has the molecular formula C9H12BrN3O2 and a molecular weight of 274.12 g/mol. Its IUPAC name is methyl 7-amino-3-bromo-1,4,5,6-tetrahydroindazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 7-amino-3-bromo-1,4,5,6-tetrahydroindazole-7-carboxylate
PubChem CID83913792
Molecular FormulaC9H12BrN3O2
Molecular Weight274.12 g/mol
Exact Mass273.01
IUPAC Namemethyl 7-amino-3-bromo-1,4,5,6-tetrahydroindazole-7-carboxylate
SMILESCOC(=O)C1(N)CCCc2c(Br)n[nH]c21
InChIInChI=1S/C9H12BrN3O2/c1-15-8(14)9(11)4-2-3-5-6(9)12-13-7(5)10/h2-4,11H2,1H3,(H,12,13)
InChIKeyZYHXXJYXGQADRH-UHFFFAOYSA-N
XLogP0.84
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 7-amino-3-bromo-1,4,5,6-tetrahydroindazole-7-carboxylate?
The IUPAC name of methyl 7-amino-3-bromo-1,4,5,6-tetrahydroindazole-7-carboxylate (CID 83913792) is methyl 7-amino-3-bromo-1,4,5,6-tetrahydroindazole-7-carboxylate.
What is the SMILES notation for methyl 7-amino-3-bromo-1,4,5,6-tetrahydroindazole-7-carboxylate?
The canonical SMILES for methyl 7-amino-3-bromo-1,4,5,6-tetrahydroindazole-7-carboxylate is COC(=O)C1(N)CCCc2c(Br)n[nH]c21.
What is the InChIKey of methyl 7-amino-3-bromo-1,4,5,6-tetrahydroindazole-7-carboxylate?
The InChIKey is ZYHXXJYXGQADRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O2/c1-15-8(14)9(11)4-2-3-5-6(9)12-13-7(5)10/h2-4,11H2,1H3,(H,12,13).
What are the key properties of methyl 7-amino-3-bromo-1,4,5,6-tetrahydroindazole-7-carboxylate?
methyl 7-amino-3-bromo-1,4,5,6-tetrahydroindazole-7-carboxylate has a molecular weight of 274.12 g/mol, XLogP of 0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-amino-3-bromo-1,4,5,6-tetrahydroindazole-7-carboxylate is sourced from PubChem (CID 83913792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).