1-[4-(6-bromo-2H-indazol-3-yl)piperidin-1-yl]ethanone

C14H16BrN3O — CID 23048212

IUPAC1-[4-(6-bromo-2H-indazol-3-yl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2[nH]nc3cc(Br)ccc23)CC1
InChIInChI=1S/C14H16BrN3O/c1-9(19)18-6-4-10(5-7-18)14-12-3-2-11(15)8-13(12)16-17-14/h2-3,8,10H,4-7H2,1H3,(H,16,17)
InChIKeyXXLLNVFCASMNBJ-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.05
Rot. Bonds1

About 1-[4-(6-bromo-2H-indazol-3-yl)piperidin-1-yl]ethanone

1-[4-(6-bromo-2H-indazol-3-yl)piperidin-1-yl]ethanone (PubChem CID 23048212) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 1-[4-(6-bromo-2H-indazol-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(6-bromo-2H-indazol-3-yl)piperidin-1-yl]ethanone
PubChem CID23048212
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name1-[4-(6-bromo-2H-indazol-3-yl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2[nH]nc3cc(Br)ccc23)CC1
InChIInChI=1S/C14H16BrN3O/c1-9(19)18-6-4-10(5-7-18)14-12-3-2-11(15)8-13(12)16-17-14/h2-3,8,10H,4-7H2,1H3,(H,16,17)
InChIKeyXXLLNVFCASMNBJ-UHFFFAOYSA-N
XLogP3.05
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-bromo-2H-indazol-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(6-bromo-2H-indazol-3-yl)piperidin-1-yl]ethanone (CID 23048212) is 1-[4-(6-bromo-2H-indazol-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(6-bromo-2H-indazol-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(6-bromo-2H-indazol-3-yl)piperidin-1-yl]ethanone is CC(=O)N1CCC(c2[nH]nc3cc(Br)ccc23)CC1.
What is the InChIKey of 1-[4-(6-bromo-2H-indazol-3-yl)piperidin-1-yl]ethanone?
The InChIKey is XXLLNVFCASMNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-9(19)18-6-4-10(5-7-18)14-12-3-2-11(15)8-13(12)16-17-14/h2-3,8,10H,4-7H2,1H3,(H,16,17).
What are the key properties of 1-[4-(6-bromo-2H-indazol-3-yl)piperidin-1-yl]ethanone?
1-[4-(6-bromo-2H-indazol-3-yl)piperidin-1-yl]ethanone has a molecular weight of 322.21 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-bromo-2H-indazol-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 23048212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).