[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone

C15H18N4O2 — CID 129356165

IUPAC[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
SMILESCn1ccc([C@H]2CCCN(C(=O)c3ccc[n+]([O-])c3)C2)n1
InChIInChI=1S/C15H18N4O2/c1-17-9-6-14(16-17)12-4-2-7-18(10-12)15(20)13-5-3-8-19(21)11-13/h3,5-6,8-9,11-12H,2,4,7,10H2,1H3/t12-/m0/s1
InChIKeyCANLKQREPFYQFZ-LBPRGKRZSA-N
MW286.33 g/mol
LogP1.07
Rot. Bonds2

About [(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone

[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone (PubChem CID 129356165) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is [(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
PubChem CID129356165
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
SMILESCn1ccc([C@H]2CCCN(C(=O)c3ccc[n+]([O-])c3)C2)n1
InChIInChI=1S/C15H18N4O2/c1-17-9-6-14(16-17)12-4-2-7-18(10-12)15(20)13-5-3-8-19(21)11-13/h3,5-6,8-9,11-12H,2,4,7,10H2,1H3/t12-/m0/s1
InChIKeyCANLKQREPFYQFZ-LBPRGKRZSA-N
XLogP1.07
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 129356851
(1-oxidopyridin-1-ium-3-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257432
(5-chlorothiophen-2-yl)-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone
CID 119103878
[3-(1-methylpyrazol-3-yl)piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 119103853
1-benzothiophen-2-yl-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone
CID 119103885
[1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenylphenyl)methanone
CID 45205195
2,3-dihydro-1,4-benzodioxin-5-yl-[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone
CID 129356194
N-benzyl-3-(1-methylpyrazol-3-yl)piperidine-1-carboxamide
CID 121021056
[(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
CID 25455767
N-(1-methyl-6-oxopyridazin-3-yl)-3-(1-methylpyrazol-3-yl)piperidine-1-carboxamide
CID 138025521
1-[3-[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 129357113
[(3S)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone
CID 42147812

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone?
The IUPAC name of [(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone (CID 129356165) is [(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone.
What is the SMILES notation for [(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone?
The canonical SMILES for [(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone is Cn1ccc([C@H]2CCCN(C(=O)c3ccc[n+]([O-])c3)C2)n1.
What is the InChIKey of [(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone?
The InChIKey is CANLKQREPFYQFZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-17-9-6-14(16-17)12-4-2-7-18(10-12)15(20)13-5-3-8-19(21)11-13/h3,5-6,8-9,11-12H,2,4,7,10H2,1H3/t12-/m0/s1.
What are the key properties of [(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone?
[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone has a molecular weight of 286.33 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone is sourced from PubChem (CID 129356165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).