3-[4-(1,1-difluoroethylsulfonyl)phenyl]-5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole

C22H20F2N4O3S — CID 90952902

IUPAC3-[4-(1,1-difluoroethylsulfonyl)phenyl]-5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole
SMILESCc1ccc(Cc2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)(F)F)cc4)no3)nn2C)cc1
InChIInChI=1S/C22H20F2N4O3S/c1-14-4-6-15(7-5-14)12-17-13-19(26-28(17)3)21-25-20(27-31-21)16-8-10-18(11-9-16)32(29,30)22(2,23)24/h4-11,13H,12H2,1-3H3
InChIKeyJINRKNFBCBXSOZ-UHFFFAOYSA-N
MW458.49 g/mol
LogP4.42
Rot. Bonds6

About 3-[4-(1,1-difluoroethylsulfonyl)phenyl]-5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole

3-[4-(1,1-difluoroethylsulfonyl)phenyl]-5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole (PubChem CID 90952902) has the molecular formula C22H20F2N4O3S and a molecular weight of 458.49 g/mol. Its IUPAC name is 3-[4-(1,1-difluoroethylsulfonyl)phenyl]-5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(1,1-difluoroethylsulfonyl)phenyl]-5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole
PubChem CID90952902
Molecular FormulaC22H20F2N4O3S
Molecular Weight458.49 g/mol
Exact Mass458.12
IUPAC Name3-[4-(1,1-difluoroethylsulfonyl)phenyl]-5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole
SMILESCc1ccc(Cc2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)(F)F)cc4)no3)nn2C)cc1
InChIInChI=1S/C22H20F2N4O3S/c1-14-4-6-15(7-5-14)12-17-13-19(26-28(17)3)21-25-20(27-31-21)16-8-10-18(11-9-16)32(29,30)22(2,23)24/h4-11,13H,12H2,1-3H3
InChIKeyJINRKNFBCBXSOZ-UHFFFAOYSA-N
XLogP4.42
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-difluoroethylsulfonyl)phenyl]-5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(1,1-difluoroethylsulfonyl)phenyl]-5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole (CID 90952902) is 3-[4-(1,1-difluoroethylsulfonyl)phenyl]-5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(1,1-difluoroethylsulfonyl)phenyl]-5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(1,1-difluoroethylsulfonyl)phenyl]-5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole is Cc1ccc(Cc2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)(F)F)cc4)no3)nn2C)cc1.
What is the InChIKey of 3-[4-(1,1-difluoroethylsulfonyl)phenyl]-5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole?
The InChIKey is JINRKNFBCBXSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O3S/c1-14-4-6-15(7-5-14)12-17-13-19(26-28(17)3)21-25-20(27-31-21)16-8-10-18(11-9-16)32(29,30)22(2,23)24/h4-11,13H,12H2,1-3H3.
What are the key properties of 3-[4-(1,1-difluoroethylsulfonyl)phenyl]-5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole?
3-[4-(1,1-difluoroethylsulfonyl)phenyl]-5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole has a molecular weight of 458.49 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-difluoroethylsulfonyl)phenyl]-5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 90952902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).