4-(benzenesulfonylmethyl)-3,5-dimethyl-1H-pyrazole

C12H14N2O2S — CID 1486442

IUPAC4-(benzenesulfonylmethyl)-3,5-dimethyl-1H-pyrazole
SMILESCc1n[nH]c(C)c1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14N2O2S/c1-9-12(10(2)14-13-9)8-17(15,16)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,13,14)
InChIKeyIABQANRJYXLDGH-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.00
Rot. Bonds3

About 4-(benzenesulfonylmethyl)-3,5-dimethyl-1H-pyrazole

4-(benzenesulfonylmethyl)-3,5-dimethyl-1H-pyrazole (PubChem CID 1486442) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-3,5-dimethyl-1H-pyrazole.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-3,5-dimethyl-1H-pyrazole
PubChem CID1486442
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name4-(benzenesulfonylmethyl)-3,5-dimethyl-1H-pyrazole
SMILESCc1n[nH]c(C)c1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14N2O2S/c1-9-12(10(2)14-13-9)8-17(15,16)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,13,14)
InChIKeyIABQANRJYXLDGH-UHFFFAOYSA-N
XLogP2.00
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-Dimethyl-4-P-tolylsulfanyl-1H-pyrazole
CID 746386
3,5-dimethyl-4-[2-(4-methylsulfonylphenyl)ethyl]-1H-pyrazole
CID 70753911
N-benzyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 4250803
3-methylsulfanyl-5-phenyl-1H-pyrazole
CID 4292763
3,5-Dimethyl-4-phenylsulfanyl-1H-pyrazole
CID 703428
4-(Phenylsulfanylmethyl)-3,5-dimethyl-1h-pyrazole
CID 129884181
5-(benzenesulfonyl)-3-phenyl-1H-pyrazole
CID 57011338
3,5-Dimethyl-4-(4-methylphenyl)sulfonyl-1-propylsulfonylpyrazole
CID 156769791
3,5-dimethyl-4-[(phenylsulfonyl)methyl]-1-[(trifluoromethyl)sulfonyl]-1H-pyrazole
CID 1488354
N-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-fluorophenyl)methanesulfonamide
CID 43547453
3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 23367291
4-(4-fluorophenyl)sulfanyl-3,5-dimethyl-1H-pyrazole
CID 60012079

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-3,5-dimethyl-1H-pyrazole?
The IUPAC name of 4-(benzenesulfonylmethyl)-3,5-dimethyl-1H-pyrazole (CID 1486442) is 4-(benzenesulfonylmethyl)-3,5-dimethyl-1H-pyrazole.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-3,5-dimethyl-1H-pyrazole?
The canonical SMILES for 4-(benzenesulfonylmethyl)-3,5-dimethyl-1H-pyrazole is Cc1n[nH]c(C)c1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonylmethyl)-3,5-dimethyl-1H-pyrazole?
The InChIKey is IABQANRJYXLDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-9-12(10(2)14-13-9)8-17(15,16)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,13,14).
What are the key properties of 4-(benzenesulfonylmethyl)-3,5-dimethyl-1H-pyrazole?
4-(benzenesulfonylmethyl)-3,5-dimethyl-1H-pyrazole has a molecular weight of 250.32 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-3,5-dimethyl-1H-pyrazole is sourced from PubChem (CID 1486442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).