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

C23H19ClF2N2O3S2 — CID 59631769

IUPAC2-[4-chloro-1-(2,3-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
SMILESCC(C)(O)c1nn(-c2cccc(F)c2F)c(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)c1Cl
InChIInChI=1S/C23H19ClF2N2O3S2/c1-23(2,29)22-19(24)21(28(27-22)16-9-5-8-15(25)20(16)26)18-11-10-17(32-18)13-6-4-7-14(12-13)33(3,30)31/h4-12,29H,1-3H3
InChIKeyBCIWUEWEMYFQKT-UHFFFAOYSA-N
MW509.00 g/mol
LogP5.83
Rot. Bonds5

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

2-[4-chloro-1-(2,3-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol (PubChem CID 59631769) has the molecular formula C23H19ClF2N2O3S2 and a molecular weight of 509.00 g/mol. Its IUPAC name is 2-[4-chloro-1-(2,3-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[4-chloro-1-(2,3-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
PubChem CID59631769
Molecular FormulaC23H19ClF2N2O3S2
Molecular Weight509.00 g/mol
Exact Mass508.05
IUPAC Name2-[4-chloro-1-(2,3-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
SMILESCC(C)(O)c1nn(-c2cccc(F)c2F)c(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)c1Cl
InChIInChI=1S/C23H19ClF2N2O3S2/c1-23(2,29)22-19(24)21(28(27-22)16-9-5-8-15(25)20(16)26)18-11-10-17(32-18)13-6-4-7-14(12-13)33(3,30)31/h4-12,29H,1-3H3
InChIKeyBCIWUEWEMYFQKT-UHFFFAOYSA-N
XLogP5.83
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.00
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-1-(2,3-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The IUPAC name of 2-[4-chloro-1-(2,3-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol (CID 59631769) is 2-[4-chloro-1-(2,3-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[4-chloro-1-(2,3-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The canonical SMILES for 2-[4-chloro-1-(2,3-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol is CC(C)(O)c1nn(-c2cccc(F)c2F)c(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)c1Cl.
What is the InChIKey of 2-[4-chloro-1-(2,3-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The InChIKey is BCIWUEWEMYFQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N2O3S2/c1-23(2,29)22-19(24)21(28(27-22)16-9-5-8-15(25)20(16)26)18-11-10-17(32-18)13-6-4-7-14(12-13)33(3,30)31/h4-12,29H,1-3H3.
What are the key properties of 2-[4-chloro-1-(2,3-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
2-[4-chloro-1-(2,3-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol has a molecular weight of 509.00 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-1-(2,3-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol is sourced from PubChem (CID 59631769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).