1-methyl-5-methylsulfonyl-4-nitropyrazole

C5H7N3O4S — CID 105457047

IUPAC1-methyl-5-methylsulfonyl-4-nitropyrazole
SMILESCn1ncc([N+](=O)[O-])c1S(C)(=O)=O
InChIInChI=1S/C5H7N3O4S/c1-7-5(13(2,11)12)4(3-6-7)8(9)10/h3H,1-2H3
InChIKeyDEYAVZVTDCHZIF-UHFFFAOYSA-N
MW205.19 g/mol
LogP-0.27
Rot. Bonds2

About 1-methyl-5-methylsulfonyl-4-nitropyrazole

1-methyl-5-methylsulfonyl-4-nitropyrazole (PubChem CID 105457047) has the molecular formula C5H7N3O4S and a molecular weight of 205.19 g/mol. Its IUPAC name is 1-methyl-5-methylsulfonyl-4-nitropyrazole.

Molecular Properties

Compound Name1-methyl-5-methylsulfonyl-4-nitropyrazole
PubChem CID105457047
Molecular FormulaC5H7N3O4S
Molecular Weight205.19 g/mol
Exact Mass205.02
IUPAC Name1-methyl-5-methylsulfonyl-4-nitropyrazole
SMILESCn1ncc([N+](=O)[O-])c1S(C)(=O)=O
InChIInChI=1S/C5H7N3O4S/c1-7-5(13(2,11)12)4(3-6-7)8(9)10/h3H,1-2H3
InChIKeyDEYAVZVTDCHZIF-UHFFFAOYSA-N
XLogP-0.27
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 5-0.27
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

1-methyl-4-nitro-5-propan-2-ylpyrazole
CID 83381679
5-ethyl-1-methyl-4-nitropyrazole
CID 154882110
5-(1-methyl-4-nitropyrazol-5-yl)pyrimidine
CID 102336741
1-methyl-5-(3-methylbutyl)-4-nitropyrazole
CID 153281711
5-(benzenesulfonylmethyl)-1-methyl-4-nitropyrazole
CID 102396034
5-methyl-1-(4-methylsulfonylphenyl)-4-nitropyrazole
CID 69093432
2-amino-1-(1-methyl-4-nitropyrazol-5-yl)ethanol
CID 83443085
4-chloro-3-[5-(1,3-dioxan-2-yl)-4-nitropyrazol-1-yl]-1-methyl-5-methylsulfonylpyrazole
CID 20655084
2,4-dimethyl-1-methylsulfonyl-3,5-dinitrobenzene
CID 14438868
methyl 2-(1-methyl-4-nitropyrazol-5-yl)acetate
CID 86713803
1-methyl-4,6-dinitroindazole
CID 71946278
1-methyl-6-nitroindazol-7-amine
CID 76846031

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-methylsulfonyl-4-nitropyrazole?
The IUPAC name of 1-methyl-5-methylsulfonyl-4-nitropyrazole (CID 105457047) is 1-methyl-5-methylsulfonyl-4-nitropyrazole.
What is the SMILES notation for 1-methyl-5-methylsulfonyl-4-nitropyrazole?
The canonical SMILES for 1-methyl-5-methylsulfonyl-4-nitropyrazole is Cn1ncc([N+](=O)[O-])c1S(C)(=O)=O.
What is the InChIKey of 1-methyl-5-methylsulfonyl-4-nitropyrazole?
The InChIKey is DEYAVZVTDCHZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O4S/c1-7-5(13(2,11)12)4(3-6-7)8(9)10/h3H,1-2H3.
What are the key properties of 1-methyl-5-methylsulfonyl-4-nitropyrazole?
1-methyl-5-methylsulfonyl-4-nitropyrazole has a molecular weight of 205.19 g/mol, XLogP of -0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-methylsulfonyl-4-nitropyrazole is sourced from PubChem (CID 105457047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).