(1S,5R)-3-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride

C12H22Cl2N4 — CID 154906793

IUPAC(1S,5R)-3-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride
SMILESCc1cc(CN2C[C@H]3CC[C@@H](C2)C3N)n[nH]1.Cl.Cl
InChIInChI=1S/C12H20N4.2ClH/c1-8-4-11(15-14-8)7-16-5-9-2-3-10(6-16)12(9)13;;/h4,9-10,12H,2-3,5-7,13H2,1H3,(H,14,15);2*1H/t9-,10+,12?;;
InChIKeySEODKONZDKPMRF-DUOOOIECSA-N
MW293.24 g/mol
LogP1.73
Rot. Bonds2

About (1S,5R)-3-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride

(1S,5R)-3-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride (PubChem CID 154906793) has the molecular formula C12H22Cl2N4 and a molecular weight of 293.24 g/mol. Its IUPAC name is (1S,5R)-3-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride.

Molecular Properties

Compound Name(1S,5R)-3-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride
PubChem CID154906793
Molecular FormulaC12H22Cl2N4
Molecular Weight293.24 g/mol
Exact Mass292.12
IUPAC Name(1S,5R)-3-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride
SMILESCc1cc(CN2C[C@H]3CC[C@@H](C2)C3N)n[nH]1.Cl.Cl
InChIInChI=1S/C12H20N4.2ClH/c1-8-4-11(15-14-8)7-16-5-9-2-3-10(6-16)12(9)13;;/h4,9-10,12H,2-3,5-7,13H2,1H3,(H,14,15);2*1H/t9-,10+,12?;;
InChIKeySEODKONZDKPMRF-DUOOOIECSA-N
XLogP1.73
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride?
The IUPAC name of (1S,5R)-3-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride (CID 154906793) is (1S,5R)-3-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride.
What is the SMILES notation for (1S,5R)-3-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride?
The canonical SMILES for (1S,5R)-3-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride is Cc1cc(CN2C[C@H]3CC[C@@H](C2)C3N)n[nH]1.Cl.Cl.
What is the InChIKey of (1S,5R)-3-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride?
The InChIKey is SEODKONZDKPMRF-DUOOOIECSA-N. The full InChI is InChI=1S/C12H20N4.2ClH/c1-8-4-11(15-14-8)7-16-5-9-2-3-10(6-16)12(9)13;;/h4,9-10,12H,2-3,5-7,13H2,1H3,(H,14,15);2*1H/t9-,10+,12?;;.
What are the key properties of (1S,5R)-3-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride?
(1S,5R)-3-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride has a molecular weight of 293.24 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride is sourced from PubChem (CID 154906793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).