3-(3,4-difluorophenoxy)-4-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylphenyl)pyrazole

C23H17F3N2O3S — CID 18409451

IUPAC3-(3,4-difluorophenoxy)-4-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylphenyl)pyrazole
SMILESCn1nc(Oc2ccc(F)c(F)c2)c(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H17F3N2O3S/c1-28-22(15-5-10-18(11-6-15)32(2,29)30)21(14-3-7-16(24)8-4-14)23(27-28)31-17-9-12-19(25)20(26)13-17/h3-13H,1-2H3
InChIKeyRHWZTCRTWFCETA-UHFFFAOYSA-N
MW458.46 g/mol
LogP5.37
Rot. Bonds5

About 3-(3,4-difluorophenoxy)-4-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylphenyl)pyrazole

3-(3,4-difluorophenoxy)-4-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylphenyl)pyrazole (PubChem CID 18409451) has the molecular formula C23H17F3N2O3S and a molecular weight of 458.46 g/mol. Its IUPAC name is 3-(3,4-difluorophenoxy)-4-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylphenyl)pyrazole.

Molecular Properties

Compound Name3-(3,4-difluorophenoxy)-4-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylphenyl)pyrazole
PubChem CID18409451
Molecular FormulaC23H17F3N2O3S
Molecular Weight458.46 g/mol
Exact Mass458.09
IUPAC Name3-(3,4-difluorophenoxy)-4-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylphenyl)pyrazole
SMILESCn1nc(Oc2ccc(F)c(F)c2)c(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H17F3N2O3S/c1-28-22(15-5-10-18(11-6-15)32(2,29)30)21(14-3-7-16(24)8-4-14)23(27-28)31-17-9-12-19(25)20(26)13-17/h3-13H,1-2H3
InChIKeyRHWZTCRTWFCETA-UHFFFAOYSA-N
XLogP5.37
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenoxy)-4-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylphenyl)pyrazole?
The IUPAC name of 3-(3,4-difluorophenoxy)-4-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylphenyl)pyrazole (CID 18409451) is 3-(3,4-difluorophenoxy)-4-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylphenyl)pyrazole.
What is the SMILES notation for 3-(3,4-difluorophenoxy)-4-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylphenyl)pyrazole?
The canonical SMILES for 3-(3,4-difluorophenoxy)-4-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylphenyl)pyrazole is Cn1nc(Oc2ccc(F)c(F)c2)c(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-(3,4-difluorophenoxy)-4-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylphenyl)pyrazole?
The InChIKey is RHWZTCRTWFCETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3S/c1-28-22(15-5-10-18(11-6-15)32(2,29)30)21(14-3-7-16(24)8-4-14)23(27-28)31-17-9-12-19(25)20(26)13-17/h3-13H,1-2H3.
What are the key properties of 3-(3,4-difluorophenoxy)-4-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylphenyl)pyrazole?
3-(3,4-difluorophenoxy)-4-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylphenyl)pyrazole has a molecular weight of 458.46 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenoxy)-4-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylphenyl)pyrazole is sourced from PubChem (CID 18409451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).