1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride

C15H26Cl2N4O — CID 119636826

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride
SMILESCc1nn(C)c(C)c1CC(=O)N1CCC2CCC(C1)N2.Cl.Cl
InChIInChI=1S/C15H24N4O.2ClH/c1-10-14(11(2)18(3)17-10)8-15(20)19-7-6-12-4-5-13(9-19)16-12;;/h12-13,16H,4-9H2,1-3H3;2*1H
InChIKeyIPZDWQYGBBKOTQ-UHFFFAOYSA-N
MW349.31 g/mol
LogP1.78
Rot. Bonds2

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride (PubChem CID 119636826) has the molecular formula C15H26Cl2N4O and a molecular weight of 349.31 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride
PubChem CID119636826
Molecular FormulaC15H26Cl2N4O
Molecular Weight349.31 g/mol
Exact Mass348.15
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride
SMILESCc1nn(C)c(C)c1CC(=O)N1CCC2CCC(C1)N2.Cl.Cl
InChIInChI=1S/C15H24N4O.2ClH/c1-10-14(11(2)18(3)17-10)8-15(20)19-7-6-12-4-5-13(9-19)16-12;;/h12-13,16H,4-9H2,1-3H3;2*1H
InChIKeyIPZDWQYGBBKOTQ-UHFFFAOYSA-N
XLogP1.78
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 99849753
3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride
CID 119638383
1-pyrrolidin-1-yl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 60705236
2-[1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperidin-4-yl]acetic acid
CID 79612727
1-piperidin-1-yl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 60705889
1-(2-methylmorpholin-4-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 43041355
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 119518527
1-(1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 110834074
1-(4-benzylpiperidin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 110695390
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 36515196
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone;hydrochloride
CID 119635911
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,6-dichlorophenyl)ethanone
CID 119638994

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride (CID 119636826) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride is Cc1nn(C)c(C)c1CC(=O)N1CCC2CCC(C1)N2.Cl.Cl.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride?
The InChIKey is IPZDWQYGBBKOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O.2ClH/c1-10-14(11(2)18(3)17-10)8-15(20)19-7-6-12-4-5-13(9-19)16-12;;/h12-13,16H,4-9H2,1-3H3;2*1H.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride has a molecular weight of 349.31 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride is sourced from PubChem (CID 119636826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).