1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1-phenylpyrazol-4-yl)ethanone

C18H22N4O — CID 119635103

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1-phenylpyrazol-4-yl)ethanone
SMILESO=C(Cc1cnn(-c2ccccc2)c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C18H22N4O/c23-18(21-9-8-15-6-7-16(13-21)20-15)10-14-11-19-22(12-14)17-4-2-1-3-5-17/h1-5,11-12,15-16,20H,6-10,13H2
InChIKeyXEUFFFMKJDXIPX-UHFFFAOYSA-N
MW310.40 g/mol
LogP1.77
Rot. Bonds3

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1-phenylpyrazol-4-yl)ethanone

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1-phenylpyrazol-4-yl)ethanone (PubChem CID 119635103) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1-phenylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1-phenylpyrazol-4-yl)ethanone
PubChem CID119635103
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1-phenylpyrazol-4-yl)ethanone
SMILESO=C(Cc1cnn(-c2ccccc2)c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C18H22N4O/c23-18(21-9-8-15-6-7-16(13-21)20-15)10-14-11-19-22(12-14)17-4-2-1-3-5-17/h1-5,11-12,15-16,20H,6-10,13H2
InChIKeyXEUFFFMKJDXIPX-UHFFFAOYSA-N
XLogP1.77
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride
CID 119635459
2-(1-phenylpyrazol-4-yl)-1-piperazin-1-ylethanone
CID 119400257
3-[(1-phenylpyrazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927302
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone;hydrochloride
CID 120815129
ethyl 1-[2-(1-phenylpyrazol-4-yl)acetyl]piperidine-4-carboxylate
CID 31763477
1-(4-benzylpiperazin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone
CID 16620987
2-(1-phenylpyrazol-4-yl)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone
CID 166203581
2-(2-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119638440
(3S,4S)-1-[2-(1-phenylpyrazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951779
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone
CID 51336206
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-fluorophenyl)ethanone;hydrochloride
CID 84588705
1-(2,4-dimethylpiperazin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone
CID 71877362

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1-phenylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1-phenylpyrazol-4-yl)ethanone (CID 119635103) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1-phenylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1-phenylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1-phenylpyrazol-4-yl)ethanone is O=C(Cc1cnn(-c2ccccc2)c1)N1CCC2CCC(C1)N2.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1-phenylpyrazol-4-yl)ethanone?
The InChIKey is XEUFFFMKJDXIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c23-18(21-9-8-15-6-7-16(13-21)20-15)10-14-11-19-22(12-14)17-4-2-1-3-5-17/h1-5,11-12,15-16,20H,6-10,13H2.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1-phenylpyrazol-4-yl)ethanone?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1-phenylpyrazol-4-yl)ethanone has a molecular weight of 310.40 g/mol, XLogP of 1.77, 3 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-phenylpyrazol-4-yl)ethanone is sourced from PubChem (CID 119635103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).