3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride

C14H23ClN4O — CID 119638383

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride
SMILESCc1nn(C)c(C)c1C(=O)N1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C14H22N4O.ClH/c1-9-13(10(2)17(3)16-9)14(19)18-7-6-11-4-5-12(8-18)15-11;/h11-12,15H,4-8H2,1-3H3;1H
InChIKeyUTVLPEOPODIPDY-UHFFFAOYSA-N
MW298.82 g/mol
LogP1.43
Rot. Bonds1

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride

3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride (PubChem CID 119638383) has the molecular formula C14H23ClN4O and a molecular weight of 298.82 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride
PubChem CID119638383
Molecular FormulaC14H23ClN4O
Molecular Weight298.82 g/mol
Exact Mass298.16
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride
SMILESCc1nn(C)c(C)c1C(=O)N1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C14H22N4O.ClH/c1-9-13(10(2)17(3)16-9)14(19)18-7-6-11-4-5-12(8-18)15-11;/h11-12,15H,4-8H2,1-3H3;1H
InChIKeyUTVLPEOPODIPDY-UHFFFAOYSA-N
XLogP1.43
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride
CID 119636826
[(3R)-3-methylpiperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 81427482
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-dimethylpyrazol-3-yl)methanone
CID 81483265
3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone;hydrochloride
CID 119636614
[(4aS,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 129483467
3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,5-dimethylpyrrol-2-yl)methanone;hydrochloride
CID 119638645
(4-pyrrolidin-2-ylpiperidin-1-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 63259075
[3-(2-aminoethyl)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride
CID 120727697
[3-ethyl-4-(ethylamino)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 114506670
N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3,5-trimethylpyrazole-4-carboxamide;hydrochloride
CID 119458545
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methyl-1,2-oxazol-5-yl)methanone
CID 81483357
(4-cyclopropylidenepiperidin-1-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 121184183

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride (CID 119638383) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride is Cc1nn(C)c(C)c1C(=O)N1CCC2CCC(C1)N2.Cl.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride?
The InChIKey is UTVLPEOPODIPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O.ClH/c1-9-13(10(2)17(3)16-9)14(19)18-7-6-11-4-5-12(8-18)15-11;/h11-12,15H,4-8H2,1-3H3;1H.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride?
3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride has a molecular weight of 298.82 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride is sourced from PubChem (CID 119638383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).