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

C23H21ClN2O3S2 — CID 59631866

IUPAC2-[1-(2-chlorophenyl)-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(-c2ccccc2Cl)n1
InChIInChI=1S/C23H21ClN2O3S2/c1-23(2,27)22-14-19(26(25-22)18-10-5-4-9-17(18)24)21-12-11-20(30-21)15-7-6-8-16(13-15)31(3,28)29/h4-14,27H,1-3H3
InChIKeySALZQMSOIKCKNM-UHFFFAOYSA-N
MW473.02 g/mol
LogP5.55
Rot. Bonds5

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

2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol (PubChem CID 59631866) has the molecular formula C23H21ClN2O3S2 and a molecular weight of 473.02 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
PubChem CID59631866
Molecular FormulaC23H21ClN2O3S2
Molecular Weight473.02 g/mol
Exact Mass472.07
IUPAC Name2-[1-(2-chlorophenyl)-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(-c2ccccc2Cl)n1
InChIInChI=1S/C23H21ClN2O3S2/c1-23(2,27)22-14-19(26(25-22)18-10-5-4-9-17(18)24)21-12-11-20(30-21)15-7-6-8-16(13-15)31(3,28)29/h4-14,27H,1-3H3
InChIKeySALZQMSOIKCKNM-UHFFFAOYSA-N
XLogP5.55
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.02
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol (CID 59631866) is 2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The canonical SMILES for 2-[1-(2-chlorophenyl)-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(-c2ccccc2Cl)n1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The InChIKey is SALZQMSOIKCKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3S2/c1-23(2,27)22-14-19(26(25-22)18-10-5-4-9-17(18)24)21-12-11-20(30-21)15-7-6-8-16(13-15)31(3,28)29/h4-14,27H,1-3H3.
What are the key properties of 2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol has a molecular weight of 473.02 g/mol, XLogP of 5.55, 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]propan-2-ol is sourced from PubChem (CID 59631866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).