1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]ethanone

C15H22F2N4O — CID 99849753

IUPAC1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]ethanone
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N1CC[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C15H22F2N4O/c1-9-13(10(2)21(19-9)15(16)17)7-14(22)20-6-5-11-3-4-12(8-20)18-11/h11-12,15,18H,3-8H2,1-2H3/t11-,12+/m1/s1
InChIKeyHNXBBPJXYMRRQF-NEPJUHHUSA-N
MW312.36 g/mol
LogP1.79
Rot. Bonds3

About 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]ethanone

1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]ethanone (PubChem CID 99849753) has the molecular formula C15H22F2N4O and a molecular weight of 312.36 g/mol. Its IUPAC name is 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]ethanone
PubChem CID99849753
Molecular FormulaC15H22F2N4O
Molecular Weight312.36 g/mol
Exact Mass312.18
IUPAC Name1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]ethanone
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N1CC[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C15H22F2N4O/c1-9-13(10(2)21(19-9)15(16)17)7-14(22)20-6-5-11-3-4-12(8-20)18-11/h11-12,15,18H,3-8H2,1-2H3/t11-,12+/m1/s1
InChIKeyHNXBBPJXYMRRQF-NEPJUHHUSA-N
XLogP1.79
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.79
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
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 99604016
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119546351
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-ethyl-3-hydroxyazetidin-1-yl)ethanone
CID 146084307
(3S,4S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951616
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,6-dichlorophenyl)ethanone
CID 119638994
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone;hydrochloride
CID 119635911
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone
CID 136579462
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 86780066
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 99776144
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-piperidin-4-yl-N-propylacetamide;hydrochloride
CID 119825850
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 94811198

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]ethanone?
The IUPAC name of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]ethanone (CID 99849753) is 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]ethanone?
The canonical SMILES for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]ethanone is Cc1nn(C(F)F)c(C)c1CC(=O)N1CC[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]ethanone?
The InChIKey is HNXBBPJXYMRRQF-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H22F2N4O/c1-9-13(10(2)21(19-9)15(16)17)7-14(22)20-6-5-11-3-4-12(8-20)18-11/h11-12,15,18H,3-8H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]ethanone?
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]ethanone has a molecular weight of 312.36 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]ethanone is sourced from PubChem (CID 99849753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).