2-[1-(3-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol

C23H21FN2O3S2 — CID 59631925

IUPAC2-[1-(3-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
SMILESCC(C)(O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C23H21FN2O3S2/c1-23(2,27)22-14-19(26(25-22)17-8-5-7-16(24)13-17)21-11-10-20(30-21)15-6-4-9-18(12-15)31(3,28)29/h4-14,27H,1-3H3
InChIKeyPAAKBZTYEUZXFS-UHFFFAOYSA-N
MW456.56 g/mol
LogP5.04
Rot. Bonds5

About 2-[1-(3-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol

2-[1-(3-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol (PubChem CID 59631925) has the molecular formula C23H21FN2O3S2 and a molecular weight of 456.56 g/mol. Its IUPAC name is 2-[1-(3-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-(3-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
PubChem CID59631925
Molecular FormulaC23H21FN2O3S2
Molecular Weight456.56 g/mol
Exact Mass456.10
IUPAC Name2-[1-(3-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
SMILESCC(C)(O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C23H21FN2O3S2/c1-23(2,27)22-14-19(26(25-22)17-8-5-7-16(24)13-17)21-11-10-20(30-21)15-6-4-9-18(12-15)31(3,28)29/h4-14,27H,1-3H3
InChIKeyPAAKBZTYEUZXFS-UHFFFAOYSA-N
XLogP5.04
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.56
LogP ≤ 55.04
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-(4-Methanesulfonyl-phenyl)-5-phenyl-1H-pyrazol-3-yl]-methanol
CID 11301895
[1-(4-Fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol
CID 22014676
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-[1-(2-Chlorophenyl)-5-[5-(2,3,4-trifluorophenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
CID 59631644
3-(5-(5-(3-(methylsulfonyl)phenyl)thiophen-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)phenol
CID 59631652
2-[1-(2-Chlorophenyl)-5-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol
CID 59631675
2-[1-(2-Chloro-5-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
CID 59631701

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The IUPAC name of 2-[1-(3-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol (CID 59631925) is 2-[1-(3-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[1-(3-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The canonical SMILES for 2-[1-(3-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol is CC(C)(O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2cccc(F)c2)n1.
What is the InChIKey of 2-[1-(3-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The InChIKey is PAAKBZTYEUZXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O3S2/c1-23(2,27)22-14-19(26(25-22)17-8-5-7-16(24)13-17)21-11-10-20(30-21)15-6-4-9-18(12-15)31(3,28)29/h4-14,27H,1-3H3.
What are the key properties of 2-[1-(3-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
2-[1-(3-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol has a molecular weight of 456.56 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol is sourced from PubChem (CID 59631925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).