2-phenyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]-4H-pyrazol-3-one

C16H12F3N3O3S — CID 2800653

IUPAC2-phenyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]-4H-pyrazol-3-one
SMILESO=C1CC(CS(=O)(=O)c2ccc(C(F)(F)F)cn2)=NN1c1ccccc1
InChIInChI=1S/C16H12F3N3O3S/c17-16(18,19)11-6-7-14(20-9-11)26(24,25)10-12-8-15(23)22(21-12)13-4-2-1-3-5-13/h1-7,9H,8,10H2
InChIKeyQAQPSZCPMGBQER-UHFFFAOYSA-N
MW383.35 g/mol
LogP2.67
Rot. Bonds4

About 2-phenyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]-4H-pyrazol-3-one

2-phenyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]-4H-pyrazol-3-one (PubChem CID 2800653) has the molecular formula C16H12F3N3O3S and a molecular weight of 383.35 g/mol. Its IUPAC name is 2-phenyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-phenyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]-4H-pyrazol-3-one
PubChem CID2800653
Molecular FormulaC16H12F3N3O3S
Molecular Weight383.35 g/mol
Exact Mass383.06
IUPAC Name2-phenyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]-4H-pyrazol-3-one
SMILESO=C1CC(CS(=O)(=O)c2ccc(C(F)(F)F)cn2)=NN1c1ccccc1
InChIInChI=1S/C16H12F3N3O3S/c17-16(18,19)11-6-7-14(20-9-11)26(24,25)10-12-8-15(23)22(21-12)13-4-2-1-3-5-13/h1-7,9H,8,10H2
InChIKeyQAQPSZCPMGBQER-UHFFFAOYSA-N
XLogP2.67
TPSA79.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]-4H-pyrazol-3-one?
The IUPAC name of 2-phenyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]-4H-pyrazol-3-one (CID 2800653) is 2-phenyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]-4H-pyrazol-3-one.
What is the SMILES notation for 2-phenyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]-4H-pyrazol-3-one?
The canonical SMILES for 2-phenyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]-4H-pyrazol-3-one is O=C1CC(CS(=O)(=O)c2ccc(C(F)(F)F)cn2)=NN1c1ccccc1.
What is the InChIKey of 2-phenyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]-4H-pyrazol-3-one?
The InChIKey is QAQPSZCPMGBQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3S/c17-16(18,19)11-6-7-14(20-9-11)26(24,25)10-12-8-15(23)22(21-12)13-4-2-1-3-5-13/h1-7,9H,8,10H2.
What are the key properties of 2-phenyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]-4H-pyrazol-3-one?
2-phenyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]-4H-pyrazol-3-one has a molecular weight of 383.35 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]-4H-pyrazol-3-one is sourced from PubChem (CID 2800653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).