2-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-3-yl]methyl]-3H-1,2-benzothiazole 1,1-dioxide

C20H20FN3O2S — CID 132609278

IUPAC2-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-3-yl]methyl]-3H-1,2-benzothiazole 1,1-dioxide
SMILESCC(C)c1cc(CN2Cc3ccccc3S2(=O)=O)nn1-c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O2S/c1-14(2)19-11-17(22-24(19)18-9-7-16(21)8-10-18)13-23-12-15-5-3-4-6-20(15)27(23,25)26/h3-11,14H,12-13H2,1-2H3
InChIKeyWCXMYUBXZAZXTA-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.84
Rot. Bonds4

About 2-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-3-yl]methyl]-3H-1,2-benzothiazole 1,1-dioxide

2-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-3-yl]methyl]-3H-1,2-benzothiazole 1,1-dioxide (PubChem CID 132609278) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-3-yl]methyl]-3H-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-3-yl]methyl]-3H-1,2-benzothiazole 1,1-dioxide
PubChem CID132609278
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name2-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-3-yl]methyl]-3H-1,2-benzothiazole 1,1-dioxide
SMILESCC(C)c1cc(CN2Cc3ccccc3S2(=O)=O)nn1-c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O2S/c1-14(2)19-11-17(22-24(19)18-9-7-16(21)8-10-18)13-23-12-15-5-3-4-6-20(15)27(23,25)26/h3-11,14H,12-13H2,1-2H3
InChIKeyWCXMYUBXZAZXTA-UHFFFAOYSA-N
XLogP3.84
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-Fluoromethyl-5-phenyl-pyrazol-1-yl)-benzenesulfonamide
CID 10520508
1-{4-[(1,1-dioxido-2-isothiazolidinyl)methyl]phenyl}-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole
CID 24953726
(4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454567
3-fluoro-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide
CID 118512802
4-cyano-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
CID 17487265
N'-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]-4-methylbenzenesulfonohydrazide
CID 6873417
N,N-dimethyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]benzenesulfonamide
CID 50992864
N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide
CID 92135927
N-[(5-Isobutyl-4-methyl-1-phenyl-1H-pyrazol-3-yl)methyl]benzenesulfonamide
CID 118512798
4-tert-butyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide
CID 118512807
2-(Benzenesulfonyl)-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole
CID 139400904
N-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)benzenesulfonamide
CID 969900

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-3-yl]methyl]-3H-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 2-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-3-yl]methyl]-3H-1,2-benzothiazole 1,1-dioxide (CID 132609278) is 2-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-3-yl]methyl]-3H-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-3-yl]methyl]-3H-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 2-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-3-yl]methyl]-3H-1,2-benzothiazole 1,1-dioxide is CC(C)c1cc(CN2Cc3ccccc3S2(=O)=O)nn1-c1ccc(F)cc1.
What is the InChIKey of 2-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-3-yl]methyl]-3H-1,2-benzothiazole 1,1-dioxide?
The InChIKey is WCXMYUBXZAZXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-14(2)19-11-17(22-24(19)18-9-7-16(21)8-10-18)13-23-12-15-5-3-4-6-20(15)27(23,25)26/h3-11,14H,12-13H2,1-2H3.
What are the key properties of 2-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-3-yl]methyl]-3H-1,2-benzothiazole 1,1-dioxide?
2-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-3-yl]methyl]-3H-1,2-benzothiazole 1,1-dioxide has a molecular weight of 385.46 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-3-yl]methyl]-3H-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 132609278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).