N-[(1-methylpyrazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

C12H20N4 — CID 82866707

IUPACN-[(1-methylpyrazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCn1ccc(CNC2CN3CCC2CC3)n1
InChIInChI=1S/C12H20N4/c1-15-5-4-11(14-15)8-13-12-9-16-6-2-10(12)3-7-16/h4-5,10,12-13H,2-3,6-9H2,1H3
InChIKeyYCEQLRFZKWEABR-UHFFFAOYSA-N
MW220.32 g/mol
LogP0.60
Rot. Bonds3

About N-[(1-methylpyrazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[(1-methylpyrazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 82866707) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is N-[(1-methylpyrazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[(1-methylpyrazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID82866707
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC NameN-[(1-methylpyrazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCn1ccc(CNC2CN3CCC2CC3)n1
InChIInChI=1S/C12H20N4/c1-15-5-4-11(14-15)8-13-12-9-16-6-2-10(12)3-7-16/h4-5,10,12-13H,2-3,6-9H2,1H3
InChIKeyYCEQLRFZKWEABR-UHFFFAOYSA-N
XLogP0.60
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-methylpyrazol-3-yl)methylamino]cyclohexan-1-ol
CID 78967242
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43763566
N-[(1-methylpyrazol-3-yl)methyl]piperidin-4-amine
CID 82881493
1-[(1-methylpyrazol-3-yl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 114238895
N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43552190
1-N-[(1-methylpyrazol-3-yl)methyl]cyclobutane-1,3-diamine
CID 82882921
[4-[(1-methylpyrazol-3-yl)methylamino]cyclohexyl]methanol
CID 103753154
N-[(1-methylpyrazol-3-yl)methyl]-1-oxothian-4-amine
CID 82881570
(3R)-N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 834550
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 104573769
3-N,3-N-dimethyl-1-N-[(1-methylpyrazol-3-yl)methyl]cyclopentane-1,3-diamine
CID 115881332
3-[(1-methylpyrazol-3-yl)methylamino]oxolan-2-one
CID 131107562

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[(1-methylpyrazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 82866707) is N-[(1-methylpyrazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[(1-methylpyrazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[(1-methylpyrazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is Cn1ccc(CNC2CN3CCC2CC3)n1.
What is the InChIKey of N-[(1-methylpyrazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is YCEQLRFZKWEABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4/c1-15-5-4-11(14-15)8-13-12-9-16-6-2-10(12)3-7-16/h4-5,10,12-13H,2-3,6-9H2,1H3.
What are the key properties of N-[(1-methylpyrazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[(1-methylpyrazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 220.32 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 82866707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).