5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazole

C17H13F3N2O3S — CID 19355318

IUPAC5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazole
SMILESCS(=O)(=O)c1ccc(-c2[nH]ncc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H13F3N2O3S/c1-26(23,24)14-8-4-12(5-9-14)16-15(10-21-22-16)11-2-6-13(7-3-11)25-17(18,19)20/h2-10H,1H3,(H,21,22)
InChIKeyAIFUDWXIKXXLCB-UHFFFAOYSA-N
MW382.36 g/mol
LogP4.05
Rot. Bonds4

About 5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazole

5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazole (PubChem CID 19355318) has the molecular formula C17H13F3N2O3S and a molecular weight of 382.36 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazole.

Molecular Properties

Compound Name5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazole
PubChem CID19355318
Molecular FormulaC17H13F3N2O3S
Molecular Weight382.36 g/mol
Exact Mass382.06
IUPAC Name5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazole
SMILESCS(=O)(=O)c1ccc(-c2[nH]ncc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H13F3N2O3S/c1-26(23,24)14-8-4-12(5-9-14)16-15(10-21-22-16)11-2-6-13(7-3-11)25-17(18,19)20/h2-10H,1H3,(H,21,22)
InChIKeyAIFUDWXIKXXLCB-UHFFFAOYSA-N
XLogP4.05
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazole?
The IUPAC name of 5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazole (CID 19355318) is 5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazole.
What is the SMILES notation for 5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazole?
The canonical SMILES for 5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazole is CS(=O)(=O)c1ccc(-c2[nH]ncc2-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazole?
The InChIKey is AIFUDWXIKXXLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3S/c1-26(23,24)14-8-4-12(5-9-14)16-15(10-21-22-16)11-2-6-13(7-3-11)25-17(18,19)20/h2-10H,1H3,(H,21,22).
What are the key properties of 5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazole?
5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazole has a molecular weight of 382.36 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazole is sourced from PubChem (CID 19355318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).