3-[(3S)-3-(4-chloro-2-nitroanilino)piperidin-1-yl]-1H-pyrazin-2-one

C15H16ClN5O3 — CID 125138336

IUPAC3-[(3S)-3-(4-chloro-2-nitroanilino)piperidin-1-yl]-1H-pyrazin-2-one
SMILESO=c1[nH]ccnc1N1CCC[C@H](Nc2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H16ClN5O3/c16-10-3-4-12(13(8-10)21(23)24)19-11-2-1-7-20(9-11)14-15(22)18-6-5-17-14/h3-6,8,11,19H,1-2,7,9H2,(H,18,22)/t11-/m0/s1
InChIKeyMCTQQSONEBNXBK-NSHDSACASA-N
MW349.78 g/mol
LogP2.41
Rot. Bonds4

About 3-[(3S)-3-(4-chloro-2-nitroanilino)piperidin-1-yl]-1H-pyrazin-2-one

3-[(3S)-3-(4-chloro-2-nitroanilino)piperidin-1-yl]-1H-pyrazin-2-one (PubChem CID 125138336) has the molecular formula C15H16ClN5O3 and a molecular weight of 349.78 g/mol. Its IUPAC name is 3-[(3S)-3-(4-chloro-2-nitroanilino)piperidin-1-yl]-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-[(3S)-3-(4-chloro-2-nitroanilino)piperidin-1-yl]-1H-pyrazin-2-one
PubChem CID125138336
Molecular FormulaC15H16ClN5O3
Molecular Weight349.78 g/mol
Exact Mass349.09
IUPAC Name3-[(3S)-3-(4-chloro-2-nitroanilino)piperidin-1-yl]-1H-pyrazin-2-one
SMILESO=c1[nH]ccnc1N1CCC[C@H](Nc2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H16ClN5O3/c16-10-3-4-12(13(8-10)21(23)24)19-11-2-1-7-20(9-11)14-15(22)18-6-5-17-14/h3-6,8,11,19H,1-2,7,9H2,(H,18,22)/t11-/m0/s1
InChIKeyMCTQQSONEBNXBK-NSHDSACASA-N
XLogP2.41
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.78
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]-1H-pyrazin-2-one
CID 129473564
3-methyl-4-nitro-N-[1-(2-oxo-1H-pyrazin-3-yl)pyrrolidin-3-yl]benzamide
CID 138015009
5-chloro-6-[[(3S)-1-(2-oxo-1H-pyrazin-3-yl)piperidin-3-yl]amino]pyridine-3-carbonitrile
CID 129473562
3-[3-[(4-chloro-2,6-dimethylphenyl)methylamino]piperidin-1-yl]-1H-pyrazin-2-one
CID 129007063
3-[(3S)-3-[(6,7-difluoroquinoxalin-2-yl)amino]piperidin-1-yl]-1H-pyrazin-2-one
CID 171358910
3-nitro-4-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile
CID 94032540
N-(4-chloro-2-nitrophenyl)-4-methylcycloheptan-1-amine
CID 65081347
4-chloro-N-(3-methylcyclohexyl)-2-nitroaniline
CID 43317145
N-ethyl-6-[[(3S)-1-(2-oxo-1H-pyrazin-3-yl)piperidin-3-yl]amino]pyridazine-3-carboxamide
CID 129330963
N-(4-chloro-2-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 65470702
1-(3-nitro-2-pyridinyl)-N-phenylpiperidin-3-amine
CID 133363140
3-amino-N-[(3R)-1-(2-oxo-1H-pyrazin-3-yl)piperidin-3-yl]pyrazine-2-carboxamide
CID 129476469

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(4-chloro-2-nitroanilino)piperidin-1-yl]-1H-pyrazin-2-one?
The IUPAC name of 3-[(3S)-3-(4-chloro-2-nitroanilino)piperidin-1-yl]-1H-pyrazin-2-one (CID 125138336) is 3-[(3S)-3-(4-chloro-2-nitroanilino)piperidin-1-yl]-1H-pyrazin-2-one.
What is the SMILES notation for 3-[(3S)-3-(4-chloro-2-nitroanilino)piperidin-1-yl]-1H-pyrazin-2-one?
The canonical SMILES for 3-[(3S)-3-(4-chloro-2-nitroanilino)piperidin-1-yl]-1H-pyrazin-2-one is O=c1[nH]ccnc1N1CCC[C@H](Nc2ccc(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of 3-[(3S)-3-(4-chloro-2-nitroanilino)piperidin-1-yl]-1H-pyrazin-2-one?
The InChIKey is MCTQQSONEBNXBK-NSHDSACASA-N. The full InChI is InChI=1S/C15H16ClN5O3/c16-10-3-4-12(13(8-10)21(23)24)19-11-2-1-7-20(9-11)14-15(22)18-6-5-17-14/h3-6,8,11,19H,1-2,7,9H2,(H,18,22)/t11-/m0/s1.
What are the key properties of 3-[(3S)-3-(4-chloro-2-nitroanilino)piperidin-1-yl]-1H-pyrazin-2-one?
3-[(3S)-3-(4-chloro-2-nitroanilino)piperidin-1-yl]-1H-pyrazin-2-one has a molecular weight of 349.78 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(4-chloro-2-nitroanilino)piperidin-1-yl]-1H-pyrazin-2-one is sourced from PubChem (CID 125138336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).