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

C26H24ClFN2O3S — CID 59240509

IUPAC2-[5-(2-chloro-6-fluorophenyl)-1-[3-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol
SMILESCc1cc(-n2nc(C(C)(C)O)cc2-c2c(F)cccc2Cl)ccc1-c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C26H24ClFN2O3S/c1-16-13-18(11-12-20(16)17-7-5-8-19(14-17)34(4,32)33)30-23(15-24(29-30)26(2,3)31)25-21(27)9-6-10-22(25)28/h5-15,31H,1-4H3
InChIKeyHSGIGKOWMHARKX-UHFFFAOYSA-N
MW499.01 g/mol
LogP5.94
Rot. Bonds5

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

2-[5-(2-chloro-6-fluorophenyl)-1-[3-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol (PubChem CID 59240509) has the molecular formula C26H24ClFN2O3S and a molecular weight of 499.01 g/mol. Its IUPAC name is 2-[5-(2-chloro-6-fluorophenyl)-1-[3-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-(2-chloro-6-fluorophenyl)-1-[3-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol
PubChem CID59240509
Molecular FormulaC26H24ClFN2O3S
Molecular Weight499.01 g/mol
Exact Mass498.12
IUPAC Name2-[5-(2-chloro-6-fluorophenyl)-1-[3-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol
SMILESCc1cc(-n2nc(C(C)(C)O)cc2-c2c(F)cccc2Cl)ccc1-c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C26H24ClFN2O3S/c1-16-13-18(11-12-20(16)17-7-5-8-19(14-17)34(4,32)33)30-23(15-24(29-30)26(2,3)31)25-21(27)9-6-10-22(25)28/h5-15,31H,1-4H3
InChIKeyHSGIGKOWMHARKX-UHFFFAOYSA-N
XLogP5.94
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.01
LogP ≤ 55.94
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-[3-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol?
The IUPAC name of 2-[5-(2-chloro-6-fluorophenyl)-1-[3-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol (CID 59240509) is 2-[5-(2-chloro-6-fluorophenyl)-1-[3-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[5-(2-chloro-6-fluorophenyl)-1-[3-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol?
The canonical SMILES for 2-[5-(2-chloro-6-fluorophenyl)-1-[3-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol is Cc1cc(-n2nc(C(C)(C)O)cc2-c2c(F)cccc2Cl)ccc1-c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 2-[5-(2-chloro-6-fluorophenyl)-1-[3-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol?
The InChIKey is HSGIGKOWMHARKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN2O3S/c1-16-13-18(11-12-20(16)17-7-5-8-19(14-17)34(4,32)33)30-23(15-24(29-30)26(2,3)31)25-21(27)9-6-10-22(25)28/h5-15,31H,1-4H3.
What are the key properties of 2-[5-(2-chloro-6-fluorophenyl)-1-[3-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol?
2-[5-(2-chloro-6-fluorophenyl)-1-[3-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol has a molecular weight of 499.01 g/mol, XLogP of 5.94, 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-[3-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol is sourced from PubChem (CID 59240509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).