[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone

C18H22N4O — CID 95590134

IUPAC[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)n[nH]1)N1CCN2CCCC[C@H]2C1
InChIInChI=1S/C18H22N4O/c23-18(22-11-10-21-9-5-4-8-15(21)13-22)17-12-16(19-20-17)14-6-2-1-3-7-14/h1-3,6-7,12,15H,4-5,8-11,13H2,(H,19,20)/t15-/m0/s1
InChIKeyQFUWOXUNVBRTKX-HNNXBMFYSA-N
MW310.40 g/mol
LogP2.39
Rot. Bonds2

About [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone

[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone (PubChem CID 95590134) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
PubChem CID95590134
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)n[nH]1)N1CCN2CCCC[C@H]2C1
InChIInChI=1S/C18H22N4O/c23-18(22-11-10-21-9-5-4-8-15(21)13-22)17-12-16(19-20-17)14-6-2-1-3-7-14/h1-3,6-7,12,15H,4-5,8-11,13H2,(H,19,20)/t15-/m0/s1
InChIKeyQFUWOXUNVBRTKX-HNNXBMFYSA-N
XLogP2.39
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

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CID 86823293
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CID 63031096
[(3R)-3-methylpiperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 27258020
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 79031682
(4-cyclopentylpiperazin-1-yl)-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone
CID 20918366
1-[4-[(4S,5S)-5-hydroxy-1-(3-phenyl-1H-pyrazole-5-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone
CID 110164430
[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone
CID 92693104
[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone
CID 95589953
(3-ethoxypiperidin-1-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 47911164
(3-phenyl-1H-pyrazol-5-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119403052
(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 166214851
1-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylic acid
CID 154743582

Frequently Asked Questions

What is the IUPAC name of [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
The IUPAC name of [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone (CID 95590134) is [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone is O=C(c1cc(-c2ccccc2)n[nH]1)N1CCN2CCCC[C@H]2C1.
What is the InChIKey of [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
The InChIKey is QFUWOXUNVBRTKX-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N4O/c23-18(22-11-10-21-9-5-4-8-15(21)13-22)17-12-16(19-20-17)14-6-2-1-3-7-14/h1-3,6-7,12,15H,4-5,8-11,13H2,(H,19,20)/t15-/m0/s1.
What are the key properties of [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone has a molecular weight of 310.40 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 95590134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).