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

C14H21N3O — CID 42919961

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCCC3CCCCC32)cn1
InChIInChI=1S/C14H21N3O/c1-16-10-12(9-15-16)14(18)17-8-4-6-11-5-2-3-7-13(11)17/h9-11,13H,2-8H2,1H3
InChIKeyWKULTAVBWOBWGL-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.21
Rot. Bonds1

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

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-methylpyrazol-4-yl)methanone (PubChem CID 42919961) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-methylpyrazol-4-yl)methanone
PubChem CID42919961
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCCC3CCCCC32)cn1
InChIInChI=1S/C14H21N3O/c1-16-10-12(9-15-16)14(18)17-8-4-6-11-5-2-3-7-13(11)17/h9-11,13H,2-8H2,1H3
InChIKeyWKULTAVBWOBWGL-UHFFFAOYSA-N
XLogP2.21
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

[2-(2-hydroxycyclopentyl)piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 79545074
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-methylpyrazol-4-yl)methanone
CID 51220232
(1-tert-butylpyrazol-4-yl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95339680
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl(pyridin-4-yl)methanone
CID 42892856
1-[4-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]phenyl]ethanone
CID 95334900
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]thiophen-3-yl]methanone
CID 59542540
[2-(4-chlorophenyl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 42953217
[2-(3-chloropropyl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 63396194
[(2S)-2-cyclopentylpyrrolidin-1-yl]-(3-methyltriazol-4-yl)methanone
CID 100694661
(2-cyclohexylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120924033
(1-methylpyrazol-4-yl)-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 95824584
(2-cyclopentylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone
CID 61072247

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-methylpyrazol-4-yl)methanone (CID 42919961) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2CCCC3CCCCC32)cn1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-methylpyrazol-4-yl)methanone?
The InChIKey is WKULTAVBWOBWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-16-10-12(9-15-16)14(18)17-8-4-6-11-5-2-3-7-13(11)17/h9-11,13H,2-8H2,1H3.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-methylpyrazol-4-yl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-methylpyrazol-4-yl)methanone has a molecular weight of 247.34 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 42919961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).