1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone

C20H25N3O — CID 51336206

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone
SMILESO=C(Cc1cnn(-c2ccccc2)c1)N1CCCC2CCCCC21
InChIInChI=1S/C20H25N3O/c24-20(22-12-6-8-17-7-4-5-11-19(17)22)13-16-14-21-23(15-16)18-9-2-1-3-10-18/h1-3,9-10,14-15,17,19H,4-8,11-13H2
InChIKeyWKYHVHGJEAGJJP-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.60
Rot. Bonds3

About 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone (PubChem CID 51336206) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone
PubChem CID51336206
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone
SMILESO=C(Cc1cnn(-c2ccccc2)c1)N1CCCC2CCCCC21
InChIInChI=1S/C20H25N3O/c24-20(22-12-6-8-17-7-4-5-11-19(17)22)13-16-14-21-23(15-16)18-9-2-1-3-10-18/h1-3,9-10,14-15,17,19H,4-8,11-13H2
InChIKeyWKYHVHGJEAGJJP-UHFFFAOYSA-N
XLogP3.60
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone with MolForge

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Related Compounds

1-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone
CID 95764764
1-(2,4-dimethylpiperazin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone
CID 71877362
1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 94487032
2-(1-phenylpyrazol-4-yl)-1-piperazin-1-ylethanone
CID 119400257
1-(4-benzylpiperazin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone
CID 16620987
1-(2-cyclopentylpyrrolidin-1-yl)-2-(2-hydroxyphenyl)ethanone
CID 78916994
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1-phenylpyrazol-4-yl)ethanone
CID 119635103
1-(4-cyclopentylpiperazin-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 134020721
2-(1-phenylpyrazol-4-yl)-N-piperidin-3-ylacetamide
CID 119424441
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone;hydrochloride
CID 120815129
cis-(1S,3R)-3-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120675168
2-(1-phenylpyrazol-4-yl)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone
CID 166203581

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone (CID 51336206) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone is O=C(Cc1cnn(-c2ccccc2)c1)N1CCCC2CCCCC21.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone?
The InChIKey is WKYHVHGJEAGJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c24-20(22-12-6-8-17-7-4-5-11-19(17)22)13-16-14-21-23(15-16)18-9-2-1-3-10-18/h1-3,9-10,14-15,17,19H,4-8,11-13H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone has a molecular weight of 323.44 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone is sourced from PubChem (CID 51336206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).