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

C12H18N4O3S — CID 4079917

IUPAC1-(azepan-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone
SMILESCc1[nH]nc(SCC(=O)N2CCCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O3S/c1-9-11(16(18)19)12(14-13-9)20-8-10(17)15-6-4-2-3-5-7-15/h2-8H2,1H3,(H,13,14)
InChIKeySMOCXLQUTOULJW-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.12
Rot. Bonds4

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

1-(azepan-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone (PubChem CID 4079917) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone
PubChem CID4079917
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name1-(azepan-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone
SMILESCc1[nH]nc(SCC(=O)N2CCCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O3S/c1-9-11(16(18)19)12(14-13-9)20-8-10(17)15-6-4-2-3-5-7-15/h2-8H2,1H3,(H,13,14)
InChIKeySMOCXLQUTOULJW-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
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 1-(azepan-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone (CID 4079917) is 1-(azepan-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone is Cc1[nH]nc(SCC(=O)N2CCCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 1-(azepan-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone?
The InChIKey is SMOCXLQUTOULJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-9-11(16(18)19)12(14-13-9)20-8-10(17)15-6-4-2-3-5-7-15/h2-8H2,1H3,(H,13,14).
What are the key properties of 1-(azepan-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone?
1-(azepan-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone has a molecular weight of 298.37 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 4079917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).