3-(difluoromethyl)-1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenylpyrazole

C24H20F2N2O3S — CID 19041418

IUPAC3-(difluoromethyl)-1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenylpyrazole
SMILESCOc1ccc(-n2nc(C(F)F)c(-c3ccccc3)c2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C24H20F2N2O3S/c1-31-19-12-10-18(11-13-19)28-23(17-8-14-20(15-9-17)32(2,29)30)21(22(27-28)24(25)26)16-6-4-3-5-7-16/h3-15,24H,1-2H3
InChIKeySLGWSDKKVZEZIF-UHFFFAOYSA-N
MW454.50 g/mol
LogP5.56
Rot. Bonds6

About 3-(difluoromethyl)-1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenylpyrazole

3-(difluoromethyl)-1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenylpyrazole (PubChem CID 19041418) has the molecular formula C24H20F2N2O3S and a molecular weight of 454.50 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenylpyrazole.

Molecular Properties

Compound Name3-(difluoromethyl)-1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenylpyrazole
PubChem CID19041418
Molecular FormulaC24H20F2N2O3S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name3-(difluoromethyl)-1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenylpyrazole
SMILESCOc1ccc(-n2nc(C(F)F)c(-c3ccccc3)c2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C24H20F2N2O3S/c1-31-19-12-10-18(11-13-19)28-23(17-8-14-20(15-9-17)32(2,29)30)21(22(27-28)24(25)26)16-6-4-3-5-7-16/h3-15,24H,1-2H3
InChIKeySLGWSDKKVZEZIF-UHFFFAOYSA-N
XLogP5.56
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenylpyrazole?
The IUPAC name of 3-(difluoromethyl)-1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenylpyrazole (CID 19041418) is 3-(difluoromethyl)-1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenylpyrazole.
What is the SMILES notation for 3-(difluoromethyl)-1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenylpyrazole?
The canonical SMILES for 3-(difluoromethyl)-1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenylpyrazole is COc1ccc(-n2nc(C(F)F)c(-c3ccccc3)c2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 3-(difluoromethyl)-1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenylpyrazole?
The InChIKey is SLGWSDKKVZEZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O3S/c1-31-19-12-10-18(11-13-19)28-23(17-8-14-20(15-9-17)32(2,29)30)21(22(27-28)24(25)26)16-6-4-3-5-7-16/h3-15,24H,1-2H3.
What are the key properties of 3-(difluoromethyl)-1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenylpyrazole?
3-(difluoromethyl)-1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenylpyrazole has a molecular weight of 454.50 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenylpyrazole is sourced from PubChem (CID 19041418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).