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

C14H16N4O3S — CID 749113

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C14H16N4O3S/c1-9-14(18(20)21)10(2)17(16-9)8-13(19)15-11-6-4-5-7-12(11)22-3/h4-7H,8H2,1-3H3,(H,15,19)
InChIKeyMGHPUZVGTIZFEH-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.77
Rot. Bonds5

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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide (PubChem CID 749113) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide
PubChem CID749113
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C14H16N4O3S/c1-9-14(18(20)21)10(2)17(16-9)8-13(19)15-11-6-4-5-7-12(11)22-3/h4-7H,8H2,1-3H3,(H,15,19)
InChIKeyMGHPUZVGTIZFEH-UHFFFAOYSA-N
XLogP2.77
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.77
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-(2-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide (CID 749113) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide is CSc1ccccc1NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide?
The InChIKey is MGHPUZVGTIZFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-9-14(18(20)21)10(2)17(16-9)8-13(19)15-11-6-4-5-7-12(11)22-3/h4-7H,8H2,1-3H3,(H,15,19).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide has a molecular weight of 320.37 g/mol, XLogP of 2.77, 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-(2-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 749113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).