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

C12H18N4O3S — CID 5226395

IUPAC2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCc1[nH]nc(SCC(=O)N2CCC(C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O3S/c1-8-3-5-15(6-4-8)10(17)7-20-12-11(16(18)19)9(2)13-14-12/h8H,3-7H2,1-2H3,(H,13,14)
InChIKeyOUCUQQUSZXTVHB-UHFFFAOYSA-N
MW298.37 g/mol
LogP1.98
Rot. Bonds4

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

2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 5226395) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID5226395
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCc1[nH]nc(SCC(=O)N2CCC(C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O3S/c1-8-3-5-15(6-4-8)10(17)7-20-12-11(16(18)19)9(2)13-14-12/h8H,3-7H2,1-2H3,(H,13,14)
InChIKeyOUCUQQUSZXTVHB-UHFFFAOYSA-N
XLogP1.98
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 51.98
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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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (CID 5226395) is 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is Cc1[nH]nc(SCC(=O)N2CCC(C)CC2)c1[N+](=O)[O-].
What is the InChIKey of 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is OUCUQQUSZXTVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-8-3-5-15(6-4-8)10(17)7-20-12-11(16(18)19)9(2)13-14-12/h8H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 298.37 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 5226395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).