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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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).