4-[1-[3-(difluoromethyl)pyrazol-1-yl]-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-yl]phenol

C23H20F2N2O3S — CID 67804252

IUPAC4-[1-[3-(difluoromethyl)pyrazol-1-yl]-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-yl]phenol
SMILESCS(=O)(=O)c1ccc(C2=CC(c3ccc(O)cc3)(n3ccc(C(F)F)n3)CC=C2)cc1
InChIInChI=1S/C23H20F2N2O3S/c1-31(29,30)20-10-4-16(5-11-20)17-3-2-13-23(15-17,18-6-8-19(28)9-7-18)27-14-12-21(26-27)22(24)25/h2-12,14-15,22,28H,13H2,1H3
InChIKeyUHLICALUVBWVBI-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.72
Rot. Bonds5

About 4-[1-[3-(difluoromethyl)pyrazol-1-yl]-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-yl]phenol

4-[1-[3-(difluoromethyl)pyrazol-1-yl]-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-yl]phenol (PubChem CID 67804252) has the molecular formula C23H20F2N2O3S and a molecular weight of 442.49 g/mol. Its IUPAC name is 4-[1-[3-(difluoromethyl)pyrazol-1-yl]-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-yl]phenol.

Molecular Properties

Compound Name4-[1-[3-(difluoromethyl)pyrazol-1-yl]-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-yl]phenol
PubChem CID67804252
Molecular FormulaC23H20F2N2O3S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name4-[1-[3-(difluoromethyl)pyrazol-1-yl]-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-yl]phenol
SMILESCS(=O)(=O)c1ccc(C2=CC(c3ccc(O)cc3)(n3ccc(C(F)F)n3)CC=C2)cc1
InChIInChI=1S/C23H20F2N2O3S/c1-31(29,30)20-10-4-16(5-11-20)17-3-2-13-23(15-17,18-6-8-19(28)9-7-18)27-14-12-21(26-27)22(24)25/h2-12,14-15,22,28H,13H2,1H3
InChIKeyUHLICALUVBWVBI-UHFFFAOYSA-N
XLogP4.72
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(difluoromethyl)pyrazol-1-yl]-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-yl]phenol?
The IUPAC name of 4-[1-[3-(difluoromethyl)pyrazol-1-yl]-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-yl]phenol (CID 67804252) is 4-[1-[3-(difluoromethyl)pyrazol-1-yl]-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-yl]phenol.
What is the SMILES notation for 4-[1-[3-(difluoromethyl)pyrazol-1-yl]-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-yl]phenol?
The canonical SMILES for 4-[1-[3-(difluoromethyl)pyrazol-1-yl]-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-yl]phenol is CS(=O)(=O)c1ccc(C2=CC(c3ccc(O)cc3)(n3ccc(C(F)F)n3)CC=C2)cc1.
What is the InChIKey of 4-[1-[3-(difluoromethyl)pyrazol-1-yl]-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-yl]phenol?
The InChIKey is UHLICALUVBWVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O3S/c1-31(29,30)20-10-4-16(5-11-20)17-3-2-13-23(15-17,18-6-8-19(28)9-7-18)27-14-12-21(26-27)22(24)25/h2-12,14-15,22,28H,13H2,1H3.
What are the key properties of 4-[1-[3-(difluoromethyl)pyrazol-1-yl]-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-yl]phenol?
4-[1-[3-(difluoromethyl)pyrazol-1-yl]-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-yl]phenol has a molecular weight of 442.49 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(difluoromethyl)pyrazol-1-yl]-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-yl]phenol is sourced from PubChem (CID 67804252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).