1-[(2R)-2-ethylpiperidin-1-yl]-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone

C13H20N4O3S — CID 6940876

IUPAC1-[(2R)-2-ethylpiperidin-1-yl]-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone
SMILESCC[C@@H]1CCCCN1C(=O)CSc1n[nH]c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O3S/c1-3-10-6-4-5-7-16(10)11(18)8-21-13-12(17(19)20)9(2)14-15-13/h10H,3-8H2,1-2H3,(H,14,15)/t10-/m1/s1
InChIKeyLEVDTFAPJPTPPZ-SNVBAGLBSA-N
MW312.40 g/mol
LogP2.51
Rot. Bonds5

About 1-[(2R)-2-ethylpiperidin-1-yl]-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone

1-[(2R)-2-ethylpiperidin-1-yl]-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone (PubChem CID 6940876) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-[(2R)-2-ethylpiperidin-1-yl]-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-ethylpiperidin-1-yl]-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone
PubChem CID6940876
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name1-[(2R)-2-ethylpiperidin-1-yl]-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone
SMILESCC[C@@H]1CCCCN1C(=O)CSc1n[nH]c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O3S/c1-3-10-6-4-5-7-16(10)11(18)8-21-13-12(17(19)20)9(2)14-15-13/h10H,3-8H2,1-2H3,(H,14,15)/t10-/m1/s1
InChIKeyLEVDTFAPJPTPPZ-SNVBAGLBSA-N
XLogP2.51
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(2-ethylpiperidin-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone
CID 5130791
1-(2-ethylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42891834
1-(4-benzhydrylpiperazin-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone
CID 17253433
1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78763785
2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 2350852
1-[(2S)-2-ethylpiperidin-1-yl]-2-(3-methylquinolin-2-yl)sulfanylethanone
CID 860340
2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135788762
1-(2-ethylpiperidin-1-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 78801167
1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
CID 95161813
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 40663109
1-[(2R)-2-ethylpiperidin-1-yl]-2-quinazolin-4-ylsulfanylethanone
CID 2403913
1-[(2S)-2-ethylpiperidin-1-yl]-2-quinazolin-4-ylsulfanylethanone
CID 2403911

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-ethylpiperidin-1-yl]-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(2R)-2-ethylpiperidin-1-yl]-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone (CID 6940876) is 1-[(2R)-2-ethylpiperidin-1-yl]-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(2R)-2-ethylpiperidin-1-yl]-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(2R)-2-ethylpiperidin-1-yl]-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone is CC[C@@H]1CCCCN1C(=O)CSc1n[nH]c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[(2R)-2-ethylpiperidin-1-yl]-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone?
The InChIKey is LEVDTFAPJPTPPZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-3-10-6-4-5-7-16(10)11(18)8-21-13-12(17(19)20)9(2)14-15-13/h10H,3-8H2,1-2H3,(H,14,15)/t10-/m1/s1.
What are the key properties of 1-[(2R)-2-ethylpiperidin-1-yl]-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone?
1-[(2R)-2-ethylpiperidin-1-yl]-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone has a molecular weight of 312.40 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-ethylpiperidin-1-yl]-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 6940876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).