(3S)-3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-azabicyclo[2.2.2]octane

C17H29N5 — CID 99927899

IUPAC(3S)-3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-azabicyclo[2.2.2]octane
SMILESCc1nn(C)cc1CN1CCN([C@@H]2CN3CCC2CC3)CC1
InChIInChI=1S/C17H29N5/c1-14-16(11-19(2)18-14)12-21-7-9-22(10-8-21)17-13-20-5-3-15(17)4-6-20/h11,15,17H,3-10,12-13H2,1-2H3/t17-/m1/s1
InChIKeyUVMLTCXCEBNHDS-QGZVFWFLSA-N
MW303.45 g/mol
LogP0.94
Rot. Bonds3

About (3S)-3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-azabicyclo[2.2.2]octane

(3S)-3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-azabicyclo[2.2.2]octane (PubChem CID 99927899) has the molecular formula C17H29N5 and a molecular weight of 303.45 g/mol. Its IUPAC name is (3S)-3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3S)-3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-azabicyclo[2.2.2]octane
PubChem CID99927899
Molecular FormulaC17H29N5
Molecular Weight303.45 g/mol
Exact Mass303.24
IUPAC Name(3S)-3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-azabicyclo[2.2.2]octane
SMILESCc1nn(C)cc1CN1CCN([C@@H]2CN3CCC2CC3)CC1
InChIInChI=1S/C17H29N5/c1-14-16(11-19(2)18-14)12-21-7-9-22(10-8-21)17-13-20-5-3-15(17)4-6-20/h11,15,17H,3-10,12-13H2,1-2H3/t17-/m1/s1
InChIKeyUVMLTCXCEBNHDS-QGZVFWFLSA-N
XLogP0.94
TPSA27.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-azabicyclo[2.2.2]octane with MolForge

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Related Compounds

4-(azetidin-1-ylmethyl)-1,3-dimethylpyrazole
CID 130652971
1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidine
CID 131703772
1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-ethylsulfonylpiperazine
CID 22208274
4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholine
CID 126855039
(3S)-3-(4-benzylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane
CID 30327616
N-(cyclopropylmethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-amine
CID 83090529
(4aS,7aS)-6-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113346118
1-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-methylmethanamine
CID 83088539
N-[[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]propan-2-amine
CID 83089791
[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 19584044
3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 83090694
1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine
CID 22208278

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3S)-3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-azabicyclo[2.2.2]octane (CID 99927899) is (3S)-3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3S)-3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3S)-3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-azabicyclo[2.2.2]octane is Cc1nn(C)cc1CN1CCN([C@@H]2CN3CCC2CC3)CC1.
What is the InChIKey of (3S)-3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-azabicyclo[2.2.2]octane?
The InChIKey is UVMLTCXCEBNHDS-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H29N5/c1-14-16(11-19(2)18-14)12-21-7-9-22(10-8-21)17-13-20-5-3-15(17)4-6-20/h11,15,17H,3-10,12-13H2,1-2H3/t17-/m1/s1.
What are the key properties of (3S)-3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-azabicyclo[2.2.2]octane?
(3S)-3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-azabicyclo[2.2.2]octane has a molecular weight of 303.45 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 99927899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).