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

C12H14N4O3S — CID 749119

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1nn(CC(=O)NCc2cccs2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3S/c1-8-12(16(18)19)9(2)15(14-8)7-11(17)13-6-10-4-3-5-20-10/h3-5H,6-7H2,1-2H3,(H,13,17)
InChIKeyVKFXOIQDSLPZIA-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.79
Rot. Bonds5

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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 749119) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)acetamide
PubChem CID749119
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1nn(CC(=O)NCc2cccs2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3S/c1-8-12(16(18)19)9(2)15(14-8)7-11(17)13-6-10-4-3-5-20-10/h3-5H,6-7H2,1-2H3,(H,13,17)
InChIKeyVKFXOIQDSLPZIA-UHFFFAOYSA-N
XLogP1.79
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)acetamide (CID 749119) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)acetamide is Cc1nn(CC(=O)NCc2cccs2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is VKFXOIQDSLPZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-8-12(16(18)19)9(2)15(14-8)7-11(17)13-6-10-4-3-5-20-10/h3-5H,6-7H2,1-2H3,(H,13,17).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 294.34 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 749119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).