1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(3-methylpyrazol-1-yl)ethanone;hydrochloride

C13H21ClN4O — CID 154908027

IUPAC1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(3-methylpyrazol-1-yl)ethanone;hydrochloride
SMILESCc1ccn(CC(=O)N2C[C@H]3CC[C@@H](C2)C3N)n1.Cl
InChIInChI=1S/C13H20N4O.ClH/c1-9-4-5-17(15-9)8-12(18)16-6-10-2-3-11(7-16)13(10)14;/h4-5,10-11,13H,2-3,6-8,14H2,1H3;1H/t10-,11+,13?;
InChIKeySLPLYUXGCVOGAQ-KMSYIUAQSA-N
MW284.79 g/mol
LogP0.81
Rot. Bonds2

About 1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(3-methylpyrazol-1-yl)ethanone;hydrochloride

1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(3-methylpyrazol-1-yl)ethanone;hydrochloride (PubChem CID 154908027) has the molecular formula C13H21ClN4O and a molecular weight of 284.79 g/mol. Its IUPAC name is 1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(3-methylpyrazol-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(3-methylpyrazol-1-yl)ethanone;hydrochloride
PubChem CID154908027
Molecular FormulaC13H21ClN4O
Molecular Weight284.79 g/mol
Exact Mass284.14
IUPAC Name1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(3-methylpyrazol-1-yl)ethanone;hydrochloride
SMILESCc1ccn(CC(=O)N2C[C@H]3CC[C@@H](C2)C3N)n1.Cl
InChIInChI=1S/C13H20N4O.ClH/c1-9-4-5-17(15-9)8-12(18)16-6-10-2-3-11(7-16)13(10)14;/h4-5,10-11,13H,2-3,6-8,14H2,1H3;1H/t10-,11+,13?;
InChIKeySLPLYUXGCVOGAQ-KMSYIUAQSA-N
XLogP0.81
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(3-methylpyrazol-1-yl)ethanone;hydrochloride?
The IUPAC name of 1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(3-methylpyrazol-1-yl)ethanone;hydrochloride (CID 154908027) is 1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(3-methylpyrazol-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(3-methylpyrazol-1-yl)ethanone;hydrochloride?
The canonical SMILES for 1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(3-methylpyrazol-1-yl)ethanone;hydrochloride is Cc1ccn(CC(=O)N2C[C@H]3CC[C@@H](C2)C3N)n1.Cl.
What is the InChIKey of 1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(3-methylpyrazol-1-yl)ethanone;hydrochloride?
The InChIKey is SLPLYUXGCVOGAQ-KMSYIUAQSA-N. The full InChI is InChI=1S/C13H20N4O.ClH/c1-9-4-5-17(15-9)8-12(18)16-6-10-2-3-11(7-16)13(10)14;/h4-5,10-11,13H,2-3,6-8,14H2,1H3;1H/t10-,11+,13?;.
What are the key properties of 1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(3-methylpyrazol-1-yl)ethanone;hydrochloride?
1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(3-methylpyrazol-1-yl)ethanone;hydrochloride has a molecular weight of 284.79 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(3-methylpyrazol-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 154908027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).