4-phenyl-5-(trifluoromethylsulfonyl)-1H-pyrazole

C10H7F3N2O2S — CID 12890650

IUPAC4-phenyl-5-(trifluoromethylsulfonyl)-1H-pyrazole
SMILESO=S(=O)(c1[nH]ncc1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H7F3N2O2S/c11-10(12,13)18(16,17)9-8(6-14-15-9)7-4-2-1-3-5-7/h1-6H,(H,14,15)
InChIKeyQRPASNZAPIAODP-UHFFFAOYSA-N
MW276.24 g/mol
LogP2.37
Rot. Bonds2

About 4-phenyl-5-(trifluoromethylsulfonyl)-1H-pyrazole

4-phenyl-5-(trifluoromethylsulfonyl)-1H-pyrazole (PubChem CID 12890650) has the molecular formula C10H7F3N2O2S and a molecular weight of 276.24 g/mol. Its IUPAC name is 4-phenyl-5-(trifluoromethylsulfonyl)-1H-pyrazole.

Molecular Properties

Compound Name4-phenyl-5-(trifluoromethylsulfonyl)-1H-pyrazole
PubChem CID12890650
Molecular FormulaC10H7F3N2O2S
Molecular Weight276.24 g/mol
Exact Mass276.02
IUPAC Name4-phenyl-5-(trifluoromethylsulfonyl)-1H-pyrazole
SMILESO=S(=O)(c1[nH]ncc1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H7F3N2O2S/c11-10(12,13)18(16,17)9-8(6-14-15-9)7-4-2-1-3-5-7/h1-6H,(H,14,15)
InChIKeyQRPASNZAPIAODP-UHFFFAOYSA-N
XLogP2.37
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-5-(trifluoromethylsulfonyl)-1H-pyrazole?
The IUPAC name of 4-phenyl-5-(trifluoromethylsulfonyl)-1H-pyrazole (CID 12890650) is 4-phenyl-5-(trifluoromethylsulfonyl)-1H-pyrazole.
What is the SMILES notation for 4-phenyl-5-(trifluoromethylsulfonyl)-1H-pyrazole?
The canonical SMILES for 4-phenyl-5-(trifluoromethylsulfonyl)-1H-pyrazole is O=S(=O)(c1[nH]ncc1-c1ccccc1)C(F)(F)F.
What is the InChIKey of 4-phenyl-5-(trifluoromethylsulfonyl)-1H-pyrazole?
The InChIKey is QRPASNZAPIAODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O2S/c11-10(12,13)18(16,17)9-8(6-14-15-9)7-4-2-1-3-5-7/h1-6H,(H,14,15).
What are the key properties of 4-phenyl-5-(trifluoromethylsulfonyl)-1H-pyrazole?
4-phenyl-5-(trifluoromethylsulfonyl)-1H-pyrazole has a molecular weight of 276.24 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-5-(trifluoromethylsulfonyl)-1H-pyrazole is sourced from PubChem (CID 12890650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).