1-methyl-4-nitro-3-propan-2-ylsulfonylpyrazole

C7H11N3O4S — CID 118549642

IUPAC1-methyl-4-nitro-3-propan-2-ylsulfonylpyrazole
SMILESCC(C)S(=O)(=O)c1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C7H11N3O4S/c1-5(2)15(13,14)7-6(10(11)12)4-9(3)8-7/h4-5H,1-3H3
InChIKeyLNTJWDGTWBGPMW-UHFFFAOYSA-N
MW233.25 g/mol
LogP0.51
Rot. Bonds3

About 1-methyl-4-nitro-3-propan-2-ylsulfonylpyrazole

1-methyl-4-nitro-3-propan-2-ylsulfonylpyrazole (PubChem CID 118549642) has the molecular formula C7H11N3O4S and a molecular weight of 233.25 g/mol. Its IUPAC name is 1-methyl-4-nitro-3-propan-2-ylsulfonylpyrazole.

Molecular Properties

Compound Name1-methyl-4-nitro-3-propan-2-ylsulfonylpyrazole
PubChem CID118549642
Molecular FormulaC7H11N3O4S
Molecular Weight233.25 g/mol
Exact Mass233.05
IUPAC Name1-methyl-4-nitro-3-propan-2-ylsulfonylpyrazole
SMILESCC(C)S(=O)(=O)c1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C7H11N3O4S/c1-5(2)15(13,14)7-6(10(11)12)4-9(3)8-7/h4-5H,1-3H3
InChIKeyLNTJWDGTWBGPMW-UHFFFAOYSA-N
XLogP0.51
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 50.51
H-Bond Donors ≤ 50
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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Related Compounds

2-(1-methyl-4-nitropyrazol-3-yl)sulfonylethanesulfonamide
CID 103080489
1-methyl-N-(3-methylbutan-2-yl)-4-nitropyrazol-3-amine
CID 103079678
2-(1-methyl-4-nitropyrazol-3-yl)propan-2-amine
CID 130545255
1-methyl-4-nitro-3-nitrosopyrazole
CID 130375922
1-methyl-4-propan-2-ylpyrazole-3-sulfonamide
CID 134247755
1-methyl-4-nitro-N-propan-2-ylpyrazole-3-carboxamide
CID 19263922
1-methyl-4-nitro-N-pent-4-en-2-ylpyrazol-3-amine
CID 103080103
1-methyl-N-(3-methylbutyl)-4-nitropyrazol-3-amine
CID 103079653
1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-nitropyrazol-5-amine
CID 65196844
4-methyl-1-[(1-methyl-4-nitropyrazol-3-yl)amino]pentan-2-ol
CID 107153465
1-methyl-4-nitropyrazole-3-carbonyl chloride
CID 19619555
2-(1-methyl-4-nitropyrazol-3-yl)sulfanylethanesulfonamide
CID 103080488

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-3-propan-2-ylsulfonylpyrazole?
The IUPAC name of 1-methyl-4-nitro-3-propan-2-ylsulfonylpyrazole (CID 118549642) is 1-methyl-4-nitro-3-propan-2-ylsulfonylpyrazole.
What is the SMILES notation for 1-methyl-4-nitro-3-propan-2-ylsulfonylpyrazole?
The canonical SMILES for 1-methyl-4-nitro-3-propan-2-ylsulfonylpyrazole is CC(C)S(=O)(=O)c1nn(C)cc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-nitro-3-propan-2-ylsulfonylpyrazole?
The InChIKey is LNTJWDGTWBGPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O4S/c1-5(2)15(13,14)7-6(10(11)12)4-9(3)8-7/h4-5H,1-3H3.
What are the key properties of 1-methyl-4-nitro-3-propan-2-ylsulfonylpyrazole?
1-methyl-4-nitro-3-propan-2-ylsulfonylpyrazole has a molecular weight of 233.25 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-3-propan-2-ylsulfonylpyrazole is sourced from PubChem (CID 118549642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).