4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]phenol

C23H18F2N2O3S — CID 19041488

IUPAC4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]phenol
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccc(O)cc3)c(C(F)F)nn2-c2ccccc2)cc1
InChIInChI=1S/C23H18F2N2O3S/c1-31(29,30)19-13-9-16(10-14-19)22-20(15-7-11-18(28)12-8-15)21(23(24)25)26-27(22)17-5-3-2-4-6-17/h2-14,23,28H,1H3
InChIKeyZIQDGUOEABEJDV-UHFFFAOYSA-N
MW440.47 g/mol
LogP5.25
Rot. Bonds5

About 4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]phenol

4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]phenol (PubChem CID 19041488) has the molecular formula C23H18F2N2O3S and a molecular weight of 440.47 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]phenol.

Molecular Properties

Compound Name4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]phenol
PubChem CID19041488
Molecular FormulaC23H18F2N2O3S
Molecular Weight440.47 g/mol
Exact Mass440.10
IUPAC Name4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]phenol
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccc(O)cc3)c(C(F)F)nn2-c2ccccc2)cc1
InChIInChI=1S/C23H18F2N2O3S/c1-31(29,30)19-13-9-16(10-14-19)22-20(15-7-11-18(28)12-8-15)21(23(24)25)26-27(22)17-5-3-2-4-6-17/h2-14,23,28H,1H3
InChIKeyZIQDGUOEABEJDV-UHFFFAOYSA-N
XLogP5.25
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.47
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]phenol?
The IUPAC name of 4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]phenol (CID 19041488) is 4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]phenol.
What is the SMILES notation for 4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]phenol?
The canonical SMILES for 4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]phenol is CS(=O)(=O)c1ccc(-c2c(-c3ccc(O)cc3)c(C(F)F)nn2-c2ccccc2)cc1.
What is the InChIKey of 4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]phenol?
The InChIKey is ZIQDGUOEABEJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O3S/c1-31(29,30)19-13-9-16(10-14-19)22-20(15-7-11-18(28)12-8-15)21(23(24)25)26-27(22)17-5-3-2-4-6-17/h2-14,23,28H,1H3.
What are the key properties of 4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]phenol?
4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]phenol has a molecular weight of 440.47 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]phenol is sourced from PubChem (CID 19041488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).