2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C23H15ClF6N2O3S2 — CID 59631704

IUPAC2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(O)(C(F)(F)F)C(F)(F)F)nn3-c3ccccc3Cl)s2)c1
InChIInChI=1S/C23H15ClF6N2O3S2/c1-37(34,35)14-6-4-5-13(11-14)18-9-10-19(36-18)17-12-20(21(33,22(25,26)27)23(28,29)30)31-32(17)16-8-3-2-7-15(16)24/h2-12,33H,1H3
InChIKeyRLUXTQIKLVJEPW-UHFFFAOYSA-N
MW580.96 g/mol
LogP6.64
Rot. Bonds5

About 2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 59631704) has the molecular formula C23H15ClF6N2O3S2 and a molecular weight of 580.96 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID59631704
Molecular FormulaC23H15ClF6N2O3S2
Molecular Weight580.96 g/mol
Exact Mass580.01
IUPAC Name2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(O)(C(F)(F)F)C(F)(F)F)nn3-c3ccccc3Cl)s2)c1
InChIInChI=1S/C23H15ClF6N2O3S2/c1-37(34,35)14-6-4-5-13(11-14)18-9-10-19(36-18)17-12-20(21(33,22(25,26)27)23(28,29)30)31-32(17)16-8-3-2-7-15(16)24/h2-12,33H,1H3
InChIKeyRLUXTQIKLVJEPW-UHFFFAOYSA-N
XLogP6.64
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.96
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2-Chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
CID 59631866
1-(2-Chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 59632482
2-[4-Chloro-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[4-(trifluoromethyl)pyridin-3-yl]pyrazol-3-yl]propan-2-ol
CID 11984529
2-[1-(2,6-Difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
CID 57458734
2-[1-(2-Chloro-6-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
CID 57458736
2-[4-Chloro-1-(2-chloro-6-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
CID 57458739
2-[5-(2-Chloro-6-fluorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol
CID 59240067
2-[1-[2-Fluoro-6-(trifluoromethyl)phenyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
CID 59240216
2-[4-Chloro-5-(2-chloro-6-fluorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol
CID 59240235
1-(2,5-Dichloro-phenyl)-5-[5-(3-methanesulfonyl-phenyl)-thiophen-2-yl]-3-trifluoromethyl-1H-pyrazole
CID 59631626
2-[5-(5-bromothiophen-2-yl)-1-(2-chlorophenyl)-1H-pyrazol-3-yl]-1,1,1,3,3,3-hexafluoro-propan-2-ol
CID 59631635
2-[1-(2-Chlorophenyl)-5-[5-(2,3,4-trifluorophenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
CID 59631644

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 59631704) is 2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(O)(C(F)(F)F)C(F)(F)F)nn3-c3ccccc3Cl)s2)c1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is RLUXTQIKLVJEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF6N2O3S2/c1-37(34,35)14-6-4-5-13(11-14)18-9-10-19(36-18)17-12-20(21(33,22(25,26)27)23(28,29)30)31-32(17)16-8-3-2-7-15(16)24/h2-12,33H,1H3.
What are the key properties of 2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 580.96 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 59631704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).