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

C25H20Cl2F2N2O3S — CID 59240235

IUPAC2-[4-chloro-5-(2-chloro-6-fluorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol
SMILESCC(C)(O)c1nn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2F)c(-c2c(F)cccc2Cl)c1Cl
InChIInChI=1S/C25H20Cl2F2N2O3S/c1-25(2,32)24-22(27)23(21-17(26)8-5-9-18(21)28)31(30-24)20-11-10-15(13-19(20)29)14-6-4-7-16(12-14)35(3,33)34/h4-13,32H,1-3H3
InChIKeyPDSAPUKKTBAOSJ-UHFFFAOYSA-N
MW537.42 g/mol
LogP6.42
Rot. Bonds5

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

2-[4-chloro-5-(2-chloro-6-fluorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol (PubChem CID 59240235) has the molecular formula C25H20Cl2F2N2O3S and a molecular weight of 537.42 g/mol. Its IUPAC name is 2-[4-chloro-5-(2-chloro-6-fluorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[4-chloro-5-(2-chloro-6-fluorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol
PubChem CID59240235
Molecular FormulaC25H20Cl2F2N2O3S
Molecular Weight537.42 g/mol
Exact Mass536.05
IUPAC Name2-[4-chloro-5-(2-chloro-6-fluorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol
SMILESCC(C)(O)c1nn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2F)c(-c2c(F)cccc2Cl)c1Cl
InChIInChI=1S/C25H20Cl2F2N2O3S/c1-25(2,32)24-22(27)23(21-17(26)8-5-9-18(21)28)31(30-24)20-11-10-15(13-19(20)29)14-6-4-7-16(12-14)35(3,33)34/h4-13,32H,1-3H3
InChIKeyPDSAPUKKTBAOSJ-UHFFFAOYSA-N
XLogP6.42
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.42
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-(2-chloro-6-fluorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol?
The IUPAC name of 2-[4-chloro-5-(2-chloro-6-fluorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol (CID 59240235) is 2-[4-chloro-5-(2-chloro-6-fluorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[4-chloro-5-(2-chloro-6-fluorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol?
The canonical SMILES for 2-[4-chloro-5-(2-chloro-6-fluorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol is CC(C)(O)c1nn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2F)c(-c2c(F)cccc2Cl)c1Cl.
What is the InChIKey of 2-[4-chloro-5-(2-chloro-6-fluorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol?
The InChIKey is PDSAPUKKTBAOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F2N2O3S/c1-25(2,32)24-22(27)23(21-17(26)8-5-9-18(21)28)31(30-24)20-11-10-15(13-19(20)29)14-6-4-7-16(12-14)35(3,33)34/h4-13,32H,1-3H3.
What are the key properties of 2-[4-chloro-5-(2-chloro-6-fluorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol?
2-[4-chloro-5-(2-chloro-6-fluorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol has a molecular weight of 537.42 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-(2-chloro-6-fluorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol is sourced from PubChem (CID 59240235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).