2-(4-chloro-3-methylpyrazol-1-yl)-1-[3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone

C18H27ClN4O2 — CID 78087875

IUPAC2-(4-chloro-3-methylpyrazol-1-yl)-1-[3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
SMILESCc1nn(CC(=O)N2CC3CCC2CN(C2CCOCC2)C3)cc1Cl
InChIInChI=1S/C18H27ClN4O2/c1-13-17(19)11-22(20-13)12-18(24)23-9-14-2-3-16(23)10-21(8-14)15-4-6-25-7-5-15/h11,14-16H,2-10,12H2,1H3
InChIKeyFURAEEVVKKSWBG-UHFFFAOYSA-N
MW366.89 g/mol
LogP1.95
Rot. Bonds3

About 2-(4-chloro-3-methylpyrazol-1-yl)-1-[3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone

2-(4-chloro-3-methylpyrazol-1-yl)-1-[3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone (PubChem CID 78087875) has the molecular formula C18H27ClN4O2 and a molecular weight of 366.89 g/mol. Its IUPAC name is 2-(4-chloro-3-methylpyrazol-1-yl)-1-[3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-methylpyrazol-1-yl)-1-[3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
PubChem CID78087875
Molecular FormulaC18H27ClN4O2
Molecular Weight366.89 g/mol
Exact Mass366.18
IUPAC Name2-(4-chloro-3-methylpyrazol-1-yl)-1-[3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
SMILESCc1nn(CC(=O)N2CC3CCC2CN(C2CCOCC2)C3)cc1Cl
InChIInChI=1S/C18H27ClN4O2/c1-13-17(19)11-22(20-13)12-18(24)23-9-14-2-3-16(23)10-21(8-14)15-4-6-25-7-5-15/h11,14-16H,2-10,12H2,1H3
InChIKeyFURAEEVVKKSWBG-UHFFFAOYSA-N
XLogP1.95
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-1-(3-methylpiperidin-1-yl)ethanone
CID 4771433
2-(4-chloro-3-methylpyrazol-1-yl)-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 51390364
2-(4-chloro-3-methylpyrazol-1-yl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 51390365
(1S*,5R*)-3-[(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70745175
3-(5-methylpyrazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 70748613
2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 70758383
(1S*,5R*)-6-[(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane
CID 70774717
(1S*,5R*)-6-[(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72853038
2-{(1S*,5R*)-6-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide
CID 72912781
3-[2-(4-Chloro-3-methylpyrazol-1-yl)acetyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 77852365
4-({1-[(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}methyl)morpholine
CID 91761812
2-(4-chloro-3-methylpyrazol-1-yl)-1-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
CID 100010834

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylpyrazol-1-yl)-1-[3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?
The IUPAC name of 2-(4-chloro-3-methylpyrazol-1-yl)-1-[3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone (CID 78087875) is 2-(4-chloro-3-methylpyrazol-1-yl)-1-[3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3-methylpyrazol-1-yl)-1-[3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3-methylpyrazol-1-yl)-1-[3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone is Cc1nn(CC(=O)N2CC3CCC2CN(C2CCOCC2)C3)cc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylpyrazol-1-yl)-1-[3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?
The InChIKey is FURAEEVVKKSWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O2/c1-13-17(19)11-22(20-13)12-18(24)23-9-14-2-3-16(23)10-21(8-14)15-4-6-25-7-5-15/h11,14-16H,2-10,12H2,1H3.
What are the key properties of 2-(4-chloro-3-methylpyrazol-1-yl)-1-[3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?
2-(4-chloro-3-methylpyrazol-1-yl)-1-[3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone has a molecular weight of 366.89 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylpyrazol-1-yl)-1-[3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone is sourced from PubChem (CID 78087875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).