4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzenesulfonyl chloride

C11H10ClN3O4S — CID 98468395

IUPAC4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzenesulfonyl chloride
SMILESCc1nn(-c2ccc(S(=O)(=O)Cl)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H10ClN3O4S/c1-7-11(15(16)17)8(2)14(13-7)9-3-5-10(6-4-9)20(12,18)19/h3-6H,1-2H3
InChIKeyJOJQIJVHQZLCCQ-UHFFFAOYSA-N
MW315.74 g/mol
LogP2.32
Rot. Bonds3

About 4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzenesulfonyl chloride

4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzenesulfonyl chloride (PubChem CID 98468395) has the molecular formula C11H10ClN3O4S and a molecular weight of 315.74 g/mol. Its IUPAC name is 4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzenesulfonyl chloride
PubChem CID98468395
Molecular FormulaC11H10ClN3O4S
Molecular Weight315.74 g/mol
Exact Mass315.01
IUPAC Name4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzenesulfonyl chloride
SMILESCc1nn(-c2ccc(S(=O)(=O)Cl)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H10ClN3O4S/c1-7-11(15(16)17)8(2)14(13-7)9-3-5-10(6-4-9)20(12,18)19/h3-6H,1-2H3
InChIKeyJOJQIJVHQZLCCQ-UHFFFAOYSA-N
XLogP2.32
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.74
LogP ≤ 52.32
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

3,5-dimethyl-1-(2-methylphenyl)-4-nitropyrazole
CID 50887934
3-chloro-6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyridazine
CID 12562847
1-(4-fluorophenyl)-3-methyl-4-nitropyrazole-5-carboxylic acid
CID 24728999
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-5-methylbenzonitrile
CID 107928015
[2-chloro-5-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-fluorophenyl] methanesulfonate
CID 14255749
5-methyl-1-(4-methylsulfonylphenyl)-4-nitropyrazole
CID 69093432
4-(3,4-dichlorophenyl)-3,5-dimethyl-1-(4-nitrophenyl)pyrazole
CID 50884208
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 19684923
N-ethyl-3-methyl-4-nitro-1-phenylpyrazol-5-amine
CID 2802412
5-bromo-2-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid
CID 114896055
3-bromo-4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid
CID 82800709
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-methyl-5-nitrobenzenesulfonamide
CID 25342534

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzenesulfonyl chloride?
The IUPAC name of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzenesulfonyl chloride (CID 98468395) is 4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzenesulfonyl chloride.
What is the SMILES notation for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzenesulfonyl chloride?
The canonical SMILES for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzenesulfonyl chloride is Cc1nn(-c2ccc(S(=O)(=O)Cl)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzenesulfonyl chloride?
The InChIKey is JOJQIJVHQZLCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O4S/c1-7-11(15(16)17)8(2)14(13-7)9-3-5-10(6-4-9)20(12,18)19/h3-6H,1-2H3.
What are the key properties of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzenesulfonyl chloride?
4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzenesulfonyl chloride has a molecular weight of 315.74 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzenesulfonyl chloride is sourced from PubChem (CID 98468395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).