2-[5-(2-chloro-6-fluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol

C25H22ClFN2O3S — CID 59240067

IUPAC2-[5-(2-chloro-6-fluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol
SMILESCC(C)(O)c1cc(-c2c(F)cccc2Cl)n(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)n1
InChIInChI=1S/C25H22ClFN2O3S/c1-25(2,30)23-15-22(24-20(26)8-5-9-21(24)27)29(28-23)18-12-10-16(11-13-18)17-6-4-7-19(14-17)33(3,31)32/h4-15,30H,1-3H3
InChIKeyRHUKTIFPMMCHMY-UHFFFAOYSA-N
MW484.98 g/mol
LogP5.63
Rot. Bonds5

About 2-[5-(2-chloro-6-fluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol

2-[5-(2-chloro-6-fluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol (PubChem CID 59240067) has the molecular formula C25H22ClFN2O3S and a molecular weight of 484.98 g/mol. Its IUPAC name is 2-[5-(2-chloro-6-fluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-(2-chloro-6-fluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol
PubChem CID59240067
Molecular FormulaC25H22ClFN2O3S
Molecular Weight484.98 g/mol
Exact Mass484.10
IUPAC Name2-[5-(2-chloro-6-fluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol
SMILESCC(C)(O)c1cc(-c2c(F)cccc2Cl)n(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)n1
InChIInChI=1S/C25H22ClFN2O3S/c1-25(2,30)23-15-22(24-20(26)8-5-9-21(24)27)29(28-23)18-12-10-16(11-13-18)17-6-4-7-19(14-17)33(3,31)32/h4-15,30H,1-3H3
InChIKeyRHUKTIFPMMCHMY-UHFFFAOYSA-N
XLogP5.63
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.98
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chloro-6-fluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol?
The IUPAC name of 2-[5-(2-chloro-6-fluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol (CID 59240067) is 2-[5-(2-chloro-6-fluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[5-(2-chloro-6-fluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol?
The canonical SMILES for 2-[5-(2-chloro-6-fluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol is CC(C)(O)c1cc(-c2c(F)cccc2Cl)n(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)n1.
What is the InChIKey of 2-[5-(2-chloro-6-fluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol?
The InChIKey is RHUKTIFPMMCHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O3S/c1-25(2,30)23-15-22(24-20(26)8-5-9-21(24)27)29(28-23)18-12-10-16(11-13-18)17-6-4-7-19(14-17)33(3,31)32/h4-15,30H,1-3H3.
What are the key properties of 2-[5-(2-chloro-6-fluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol?
2-[5-(2-chloro-6-fluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol has a molecular weight of 484.98 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chloro-6-fluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol is sourced from PubChem (CID 59240067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).