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

C25H20Cl2F3N3O3S — CID 59631811

IUPAC2-[4-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol
SMILESCC(C)(O)c1nn(-c2cccnc2C(F)(F)F)c(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2Cl)c1Cl
InChIInChI=1S/C25H20Cl2F3N3O3S/c1-24(2,34)23-20(27)21(33(32-23)19-8-5-11-31-22(19)25(28,29)30)17-10-9-15(13-18(17)26)14-6-4-7-16(12-14)37(3,35)36/h4-13,34H,1-3H3
InChIKeyAHQQKZVWACGAOP-UHFFFAOYSA-N
MW570.42 g/mol
LogP6.56
Rot. Bonds5

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

2-[4-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol (PubChem CID 59631811) has the molecular formula C25H20Cl2F3N3O3S and a molecular weight of 570.42 g/mol. Its IUPAC name is 2-[4-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[4-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol
PubChem CID59631811
Molecular FormulaC25H20Cl2F3N3O3S
Molecular Weight570.42 g/mol
Exact Mass569.06
IUPAC Name2-[4-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol
SMILESCC(C)(O)c1nn(-c2cccnc2C(F)(F)F)c(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2Cl)c1Cl
InChIInChI=1S/C25H20Cl2F3N3O3S/c1-24(2,34)23-20(27)21(33(32-23)19-8-5-11-31-22(19)25(28,29)30)17-10-9-15(13-18(17)26)14-6-4-7-16(12-14)37(3,35)36/h4-13,34H,1-3H3
InChIKeyAHQQKZVWACGAOP-UHFFFAOYSA-N
XLogP6.56
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.42
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol?
The IUPAC name of 2-[4-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol (CID 59631811) is 2-[4-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[4-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol?
The canonical SMILES for 2-[4-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol is CC(C)(O)c1nn(-c2cccnc2C(F)(F)F)c(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2Cl)c1Cl.
What is the InChIKey of 2-[4-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol?
The InChIKey is AHQQKZVWACGAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F3N3O3S/c1-24(2,34)23-20(27)21(33(32-23)19-8-5-11-31-22(19)25(28,29)30)17-10-9-15(13-18(17)26)14-6-4-7-16(12-14)37(3,35)36/h4-13,34H,1-3H3.
What are the key properties of 2-[4-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol?
2-[4-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol has a molecular weight of 570.42 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol is sourced from PubChem (CID 59631811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).