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

C24H22ClFN2O3S2 — CID 59631807

IUPAC2-[1-(2-chloro-3-fluorophenyl)-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)sc1-c1cc(C(C)(C)O)nn1-c1cccc(F)c1Cl
InChIInChI=1S/C24H22ClFN2O3S2/c1-14-11-20(15-7-5-8-16(12-15)33(4,30)31)32-23(14)19-13-21(24(2,3)29)27-28(19)18-10-6-9-17(26)22(18)25/h5-13,29H,1-4H3
InChIKeyYAJKLDWRAWRSQD-UHFFFAOYSA-N
MW505.04 g/mol
LogP6.00
Rot. Bonds5

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

2-[1-(2-chloro-3-fluorophenyl)-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol (PubChem CID 59631807) has the molecular formula C24H22ClFN2O3S2 and a molecular weight of 505.04 g/mol. Its IUPAC name is 2-[1-(2-chloro-3-fluorophenyl)-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-(2-chloro-3-fluorophenyl)-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
PubChem CID59631807
Molecular FormulaC24H22ClFN2O3S2
Molecular Weight505.04 g/mol
Exact Mass504.07
IUPAC Name2-[1-(2-chloro-3-fluorophenyl)-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)sc1-c1cc(C(C)(C)O)nn1-c1cccc(F)c1Cl
InChIInChI=1S/C24H22ClFN2O3S2/c1-14-11-20(15-7-5-8-16(12-15)33(4,30)31)32-23(14)19-13-21(24(2,3)29)27-28(19)18-10-6-9-17(26)22(18)25/h5-13,29H,1-4H3
InChIKeyYAJKLDWRAWRSQD-UHFFFAOYSA-N
XLogP6.00
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.04
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-3-fluorophenyl)-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The IUPAC name of 2-[1-(2-chloro-3-fluorophenyl)-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol (CID 59631807) is 2-[1-(2-chloro-3-fluorophenyl)-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[1-(2-chloro-3-fluorophenyl)-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The canonical SMILES for 2-[1-(2-chloro-3-fluorophenyl)-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol is Cc1cc(-c2cccc(S(C)(=O)=O)c2)sc1-c1cc(C(C)(C)O)nn1-c1cccc(F)c1Cl.
What is the InChIKey of 2-[1-(2-chloro-3-fluorophenyl)-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The InChIKey is YAJKLDWRAWRSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2O3S2/c1-14-11-20(15-7-5-8-16(12-15)33(4,30)31)32-23(14)19-13-21(24(2,3)29)27-28(19)18-10-6-9-17(26)22(18)25/h5-13,29H,1-4H3.
What are the key properties of 2-[1-(2-chloro-3-fluorophenyl)-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
2-[1-(2-chloro-3-fluorophenyl)-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol has a molecular weight of 505.04 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-3-fluorophenyl)-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol is sourced from PubChem (CID 59631807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).