2-(benzenesulfonyl)-5-[difluoro(trifluoromethoxy)methyl]-3-methyl-4H-pyrazol-3-ol

C12H11F5N2O4S — CID 4215940

IUPAC2-(benzenesulfonyl)-5-[difluoro(trifluoromethoxy)methyl]-3-methyl-4H-pyrazol-3-ol
SMILESCC1(O)CC(C(F)(F)OC(F)(F)F)=NN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H11F5N2O4S/c1-10(20)7-9(11(13,14)23-12(15,16)17)18-19(10)24(21,22)8-5-3-2-4-6-8/h2-6,20H,7H2,1H3
InChIKeyYRIAXWPQQAOECK-UHFFFAOYSA-N
MW374.29 g/mol
LogP2.27
Rot. Bonds4

About 2-(benzenesulfonyl)-5-[difluoro(trifluoromethoxy)methyl]-3-methyl-4H-pyrazol-3-ol

2-(benzenesulfonyl)-5-[difluoro(trifluoromethoxy)methyl]-3-methyl-4H-pyrazol-3-ol (PubChem CID 4215940) has the molecular formula C12H11F5N2O4S and a molecular weight of 374.29 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-5-[difluoro(trifluoromethoxy)methyl]-3-methyl-4H-pyrazol-3-ol.

Molecular Properties

Compound Name2-(benzenesulfonyl)-5-[difluoro(trifluoromethoxy)methyl]-3-methyl-4H-pyrazol-3-ol
PubChem CID4215940
Molecular FormulaC12H11F5N2O4S
Molecular Weight374.29 g/mol
Exact Mass374.04
IUPAC Name2-(benzenesulfonyl)-5-[difluoro(trifluoromethoxy)methyl]-3-methyl-4H-pyrazol-3-ol
SMILESCC1(O)CC(C(F)(F)OC(F)(F)F)=NN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H11F5N2O4S/c1-10(20)7-9(11(13,14)23-12(15,16)17)18-19(10)24(21,22)8-5-3-2-4-6-8/h2-6,20H,7H2,1H3
InChIKeyYRIAXWPQQAOECK-UHFFFAOYSA-N
XLogP2.27
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (6S)-1-(benzenesulfonyl)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyridine-6-carboxylate
CID 7298626
(5R)-3-benzyl-5-methyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-yl-4H-pyrazole
CID 138980794
[methyl(diphenyl)silyl] trifluoromethanesulfonate
CID 15734356
2-[(E)-[9-(benzenesulfonyl)-2,2-dimethyl-6-(trifluoromethoxy)-1,3-dihydrocarbazol-4-ylidene]amino]guanidine
CID 22394650
ethane;trifluoromethylsulfonylbenzene
CID 144556552
1-(benzenesulfonyl)-4-methylazepan-4-ol
CID 107407045
1-(benzenesulfonyl)-4,4-dimethylpiperidine
CID 58376409
[(5R)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 685721
[dimethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 12977680
6-cyclohexyl-2-(4-methylphenyl)sulfonyl-4-phenyl-3,5-dihydropyridazin-4-ol
CID 132544804
(3S,4R)-1-(benzenesulfonyl)-3-benzyl-4-methylpiperidin-4-ol
CID 56751913
1-(benzenesulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 115770434

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-5-[difluoro(trifluoromethoxy)methyl]-3-methyl-4H-pyrazol-3-ol?
The IUPAC name of 2-(benzenesulfonyl)-5-[difluoro(trifluoromethoxy)methyl]-3-methyl-4H-pyrazol-3-ol (CID 4215940) is 2-(benzenesulfonyl)-5-[difluoro(trifluoromethoxy)methyl]-3-methyl-4H-pyrazol-3-ol.
What is the SMILES notation for 2-(benzenesulfonyl)-5-[difluoro(trifluoromethoxy)methyl]-3-methyl-4H-pyrazol-3-ol?
The canonical SMILES for 2-(benzenesulfonyl)-5-[difluoro(trifluoromethoxy)methyl]-3-methyl-4H-pyrazol-3-ol is CC1(O)CC(C(F)(F)OC(F)(F)F)=NN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-5-[difluoro(trifluoromethoxy)methyl]-3-methyl-4H-pyrazol-3-ol?
The InChIKey is YRIAXWPQQAOECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5N2O4S/c1-10(20)7-9(11(13,14)23-12(15,16)17)18-19(10)24(21,22)8-5-3-2-4-6-8/h2-6,20H,7H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-5-[difluoro(trifluoromethoxy)methyl]-3-methyl-4H-pyrazol-3-ol?
2-(benzenesulfonyl)-5-[difluoro(trifluoromethoxy)methyl]-3-methyl-4H-pyrazol-3-ol has a molecular weight of 374.29 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-5-[difluoro(trifluoromethoxy)methyl]-3-methyl-4H-pyrazol-3-ol is sourced from PubChem (CID 4215940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).