[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]methanediol

C20H15F3N4O4S2 — CID 137483778

IUPAC[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]methanediol
SMILESCS(=O)(=O)c1cccc(-c2nnc(-c3cc(C(O)O)nn3-c3ccccc3C(F)(F)F)s2)c1
InChIInChI=1S/C20H15F3N4O4S2/c1-33(30,31)12-6-4-5-11(9-12)17-24-25-18(32-17)16-10-14(19(28)29)26-27(16)15-8-3-2-7-13(15)20(21,22)23/h2-10,19,28-29H,1H3
InChIKeyAIDBYHPMAXWXCW-UHFFFAOYSA-N
MW496.49 g/mol
LogP3.46
Rot. Bonds5

About [5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]methanediol

[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]methanediol (PubChem CID 137483778) has the molecular formula C20H15F3N4O4S2 and a molecular weight of 496.49 g/mol. Its IUPAC name is [5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]methanediol.

Molecular Properties

Compound Name[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]methanediol
PubChem CID137483778
Molecular FormulaC20H15F3N4O4S2
Molecular Weight496.49 g/mol
Exact Mass496.05
IUPAC Name[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]methanediol
SMILESCS(=O)(=O)c1cccc(-c2nnc(-c3cc(C(O)O)nn3-c3ccccc3C(F)(F)F)s2)c1
InChIInChI=1S/C20H15F3N4O4S2/c1-33(30,31)12-6-4-5-11(9-12)17-24-25-18(32-17)16-10-14(19(28)29)26-27(16)15-8-3-2-7-13(15)20(21,22)23/h2-10,19,28-29H,1H3
InChIKeyAIDBYHPMAXWXCW-UHFFFAOYSA-N
XLogP3.46
TPSA118.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]methanediol?
The IUPAC name of [5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]methanediol (CID 137483778) is [5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]methanediol.
What is the SMILES notation for [5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]methanediol?
The canonical SMILES for [5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]methanediol is CS(=O)(=O)c1cccc(-c2nnc(-c3cc(C(O)O)nn3-c3ccccc3C(F)(F)F)s2)c1.
What is the InChIKey of [5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]methanediol?
The InChIKey is AIDBYHPMAXWXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O4S2/c1-33(30,31)12-6-4-5-11(9-12)17-24-25-18(32-17)16-10-14(19(28)29)26-27(16)15-8-3-2-7-13(15)20(21,22)23/h2-10,19,28-29H,1H3.
What are the key properties of [5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]methanediol?
[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]methanediol has a molecular weight of 496.49 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]methanediol is sourced from PubChem (CID 137483778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).