2-[1-[(2,4-difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol

C24H22F2N2O3S2 — CID 59632431

IUPAC2-[1-[(2,4-difluorophenyl)methyl]-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(Cc2ccc(F)cc2F)n1
InChIInChI=1S/C24H22F2N2O3S2/c1-24(2,29)23-13-20(28(27-23)14-16-7-8-17(25)12-19(16)26)22-10-9-21(32-22)15-5-4-6-18(11-15)33(3,30)31/h4-13,29H,14H2,1-3H3
InChIKeyFVWWFAGXFAYRDC-UHFFFAOYSA-N
MW488.58 g/mol
LogP5.24
Rot. Bonds6

About 2-[1-[(2,4-difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol

2-[1-[(2,4-difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol (PubChem CID 59632431) has the molecular formula C24H22F2N2O3S2 and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-[1-[(2,4-difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[(2,4-difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
PubChem CID59632431
Molecular FormulaC24H22F2N2O3S2
Molecular Weight488.58 g/mol
Exact Mass488.10
IUPAC Name2-[1-[(2,4-difluorophenyl)methyl]-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(Cc2ccc(F)cc2F)n1
InChIInChI=1S/C24H22F2N2O3S2/c1-24(2,29)23-13-20(28(27-23)14-16-7-8-17(25)12-19(16)26)22-10-9-21(32-22)15-5-4-6-18(11-15)33(3,30)31/h4-13,29H,14H2,1-3H3
InChIKeyFVWWFAGXFAYRDC-UHFFFAOYSA-N
XLogP5.24
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.24
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-[(2,4-Difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 68655604
(4'-(1-isobutyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)-3-(methylsulfonyl)biphenyl-4-yl)methanol
CID 117940592
1H-Pyrazole-3-methanol, 5-[4-(methylsulfonyl)phenyl]-1-(phenylmethyl)-
CID 10088752
[1-(Cyclohexylmethyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol
CID 10089117
[1-Cyclohexyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol
CID 10131762
N-(2-(benzo[b]thiophen-2-yl)-2-hydroxypropyl)-1-isopropyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 86264027
alpha-[[Methyl[[5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-thienyl]methyl]amino]methyl]-benzenemethanol
CID 10000765
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide
CID 44241425
4-(1-benzyl-3-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-(4-fluorophenyl)butan-1-ol
CID 57252684
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,4-difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The IUPAC name of 2-[1-[(2,4-difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol (CID 59632431) is 2-[1-[(2,4-difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[(2,4-difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The canonical SMILES for 2-[1-[(2,4-difluorophenyl)methyl]-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(Cc2ccc(F)cc2F)n1.
What is the InChIKey of 2-[1-[(2,4-difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The InChIKey is FVWWFAGXFAYRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O3S2/c1-24(2,29)23-13-20(28(27-23)14-16-7-8-17(25)12-19(16)26)22-10-9-21(32-22)15-5-4-6-18(11-15)33(3,30)31/h4-13,29H,14H2,1-3H3.
What are the key properties of 2-[1-[(2,4-difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
2-[1-[(2,4-difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol has a molecular weight of 488.58 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,4-difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol is sourced from PubChem (CID 59632431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).