1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazol-5-yl]oxyethanone

C25H20F2N2O4S — CID 18409504

IUPAC1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazol-5-yl]oxyethanone
SMILESCn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C25H20F2N2O4S/c1-29-25(33-15-22(30)16-3-9-19(26)10-4-16)23(17-5-11-20(27)12-6-17)24(28-29)18-7-13-21(14-8-18)34(2,31)32/h3-14H,15H2,1-2H3
InChIKeyKKXSLYACLQZTEW-UHFFFAOYSA-N
MW482.51 g/mol
LogP4.70
Rot. Bonds7

About 1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazol-5-yl]oxyethanone

1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazol-5-yl]oxyethanone (PubChem CID 18409504) has the molecular formula C25H20F2N2O4S and a molecular weight of 482.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazol-5-yl]oxyethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazol-5-yl]oxyethanone
PubChem CID18409504
Molecular FormulaC25H20F2N2O4S
Molecular Weight482.51 g/mol
Exact Mass482.11
IUPAC Name1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazol-5-yl]oxyethanone
SMILESCn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C25H20F2N2O4S/c1-29-25(33-15-22(30)16-3-9-19(26)10-4-16)23(17-5-11-20(27)12-6-17)24(28-29)18-7-13-21(14-8-18)34(2,31)32/h3-14H,15H2,1-2H3
InChIKeyKKXSLYACLQZTEW-UHFFFAOYSA-N
XLogP4.70
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazol-5-yl]oxyethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazol-5-yl]oxyethanone (CID 18409504) is 1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazol-5-yl]oxyethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazol-5-yl]oxyethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazol-5-yl]oxyethanone is Cn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1OCC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazol-5-yl]oxyethanone?
The InChIKey is KKXSLYACLQZTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O4S/c1-29-25(33-15-22(30)16-3-9-19(26)10-4-16)23(17-5-11-20(27)12-6-17)24(28-29)18-7-13-21(14-8-18)34(2,31)32/h3-14H,15H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazol-5-yl]oxyethanone?
1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazol-5-yl]oxyethanone has a molecular weight of 482.51 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazol-5-yl]oxyethanone is sourced from PubChem (CID 18409504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).