[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

C26H22F2N2O6S — CID 16513360

IUPAC[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1
InChIInChI=1S/C26H22F2N2O6S/c1-35-20-11-7-18(8-12-20)23-15-22(17-5-3-2-4-6-17)29-30(23)24(31)16-36-25(32)19-9-13-21(14-10-19)37(33,34)26(27)28/h2-14,23,26H,15-16H2,1H3
InChIKeyPWDGJOFPPUAXSF-UHFFFAOYSA-N
MW528.53 g/mol
LogP4.23
Rot. Bonds8

About [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 16513360) has the molecular formula C26H22F2N2O6S and a molecular weight of 528.53 g/mol. Its IUPAC name is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID16513360
Molecular FormulaC26H22F2N2O6S
Molecular Weight528.53 g/mol
Exact Mass528.12
IUPAC Name[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1
InChIInChI=1S/C26H22F2N2O6S/c1-35-20-11-7-18(8-12-20)23-15-22(17-5-3-2-4-6-17)29-30(23)24(31)16-36-25(32)19-9-13-21(14-10-19)37(33,34)26(27)28/h2-14,23,26H,15-16H2,1H3
InChIKeyPWDGJOFPPUAXSF-UHFFFAOYSA-N
XLogP4.23
TPSA102.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.53
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (CID 16513360) is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1.
What is the InChIKey of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is PWDGJOFPPUAXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O6S/c1-35-20-11-7-18(8-12-20)23-15-22(17-5-3-2-4-6-17)29-30(23)24(31)16-36-25(32)19-9-13-21(14-10-19)37(33,34)26(27)28/h2-14,23,26H,15-16H2,1H3.
What are the key properties of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 528.53 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 16513360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).