4-methylsulfonyl-5-(3-nitrophenyl)-1H-pyrazole

C10H9N3O4S — CID 97181581

IUPAC4-methylsulfonyl-5-(3-nitrophenyl)-1H-pyrazole
SMILESCS(=O)(=O)c1cn[nH]c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H9N3O4S/c1-18(16,17)9-6-11-12-10(9)7-3-2-4-8(5-7)13(14)15/h2-6H,1H3,(H,11,12)
InChIKeyITLKNHSADCUJGJ-UHFFFAOYSA-N
MW267.27 g/mol
LogP1.39
Rot. Bonds3

About 4-methylsulfonyl-5-(3-nitrophenyl)-1H-pyrazole

4-methylsulfonyl-5-(3-nitrophenyl)-1H-pyrazole (PubChem CID 97181581) has the molecular formula C10H9N3O4S and a molecular weight of 267.27 g/mol. Its IUPAC name is 4-methylsulfonyl-5-(3-nitrophenyl)-1H-pyrazole.

Molecular Properties

Compound Name4-methylsulfonyl-5-(3-nitrophenyl)-1H-pyrazole
PubChem CID97181581
Molecular FormulaC10H9N3O4S
Molecular Weight267.27 g/mol
Exact Mass267.03
IUPAC Name4-methylsulfonyl-5-(3-nitrophenyl)-1H-pyrazole
SMILESCS(=O)(=O)c1cn[nH]c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H9N3O4S/c1-18(16,17)9-6-11-12-10(9)7-3-2-4-8(5-7)13(14)15/h2-6H,1H3,(H,11,12)
InChIKeyITLKNHSADCUJGJ-UHFFFAOYSA-N
XLogP1.39
TPSA105.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-(4-methylphenyl)-4-methylsulfonyl-1H-pyrazole
CID 97181583
dimethylazanium;4-(3-nitrophenyl)-1H-pyrazol-5-olate
CID 67458784
5-methyl-N-[(3-nitrophenyl)methyl]-1H-pyrazole-4-sulfonamide
CID 62505948
3-amino-5-(3-nitrophenyl)-1H-pyrazole-4-carbonitrile
CID 10633155
6-methyl-1-(2-methylsulfonylphenyl)-4-(3-nitrophenyl)pyrimidin-2-one
CID 56600161
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
1-(4-tert-butylphenyl)-3-nitrobenzene
CID 67097835
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-amine
CID 60650164
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
3-amino-4-(3-nitrophenyl)cyclobut-3-ene-1,2-dione
CID 142659202
4-methyl-2-(3-nitrophenyl)benzenesulfonate
CID 21289275

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-5-(3-nitrophenyl)-1H-pyrazole?
The IUPAC name of 4-methylsulfonyl-5-(3-nitrophenyl)-1H-pyrazole (CID 97181581) is 4-methylsulfonyl-5-(3-nitrophenyl)-1H-pyrazole.
What is the SMILES notation for 4-methylsulfonyl-5-(3-nitrophenyl)-1H-pyrazole?
The canonical SMILES for 4-methylsulfonyl-5-(3-nitrophenyl)-1H-pyrazole is CS(=O)(=O)c1cn[nH]c1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-methylsulfonyl-5-(3-nitrophenyl)-1H-pyrazole?
The InChIKey is ITLKNHSADCUJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4S/c1-18(16,17)9-6-11-12-10(9)7-3-2-4-8(5-7)13(14)15/h2-6H,1H3,(H,11,12).
What are the key properties of 4-methylsulfonyl-5-(3-nitrophenyl)-1H-pyrazole?
4-methylsulfonyl-5-(3-nitrophenyl)-1H-pyrazole has a molecular weight of 267.27 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-5-(3-nitrophenyl)-1H-pyrazole is sourced from PubChem (CID 97181581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).