2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide

C11H16N4O5S — CID 4869766

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1nn(CC(=O)NC2CCS(=O)(=O)C2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O5S/c1-7-11(15(17)18)8(2)14(13-7)5-10(16)12-9-3-4-21(19,20)6-9/h9H,3-6H2,1-2H3,(H,12,16)
InChIKeyLWAFDOMRHAFLCG-UHFFFAOYSA-N
MW316.34 g/mol
LogP-0.29
Rot. Bonds4

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 4869766) has the molecular formula C11H16N4O5S and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID4869766
Molecular FormulaC11H16N4O5S
Molecular Weight316.34 g/mol
Exact Mass316.08
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1nn(CC(=O)NC2CCS(=O)(=O)C2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O5S/c1-7-11(15(17)18)8(2)14(13-7)5-10(16)12-9-3-4-21(19,20)6-9/h9H,3-6H2,1-2H3,(H,12,16)
InChIKeyLWAFDOMRHAFLCG-UHFFFAOYSA-N
XLogP-0.29
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide (CID 4869766) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide is Cc1nn(CC(=O)NC2CCS(=O)(=O)C2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is LWAFDOMRHAFLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5S/c1-7-11(15(17)18)8(2)14(13-7)5-10(16)12-9-3-4-21(19,20)6-9/h9H,3-6H2,1-2H3,(H,12,16).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 316.34 g/mol, XLogP of -0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 4869766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).