1-(2-chlorophenyl)-3-methoxy-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole

C21H17ClN2O3S2 — CID 57458733

IUPAC1-(2-chlorophenyl)-3-methoxy-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole
SMILESCOc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C21H17ClN2O3S2/c1-27-21-13-18(24(23-21)17-9-4-3-8-16(17)22)20-11-10-19(28-20)14-6-5-7-15(12-14)29(2,25)26/h3-13H,1-2H3
InChIKeyXDHVYYKGYYPKBC-UHFFFAOYSA-N
MW444.97 g/mol
LogP5.33
Rot. Bonds5

About 1-(2-chlorophenyl)-3-methoxy-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole

1-(2-chlorophenyl)-3-methoxy-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole (PubChem CID 57458733) has the molecular formula C21H17ClN2O3S2 and a molecular weight of 444.97 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-methoxy-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-methoxy-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole
PubChem CID57458733
Molecular FormulaC21H17ClN2O3S2
Molecular Weight444.97 g/mol
Exact Mass444.04
IUPAC Name1-(2-chlorophenyl)-3-methoxy-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole
SMILESCOc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C21H17ClN2O3S2/c1-27-21-13-18(24(23-21)17-9-4-3-8-16(17)22)20-11-10-19(28-20)14-6-5-7-15(12-14)29(2,25)26/h3-13H,1-2H3
InChIKeyXDHVYYKGYYPKBC-UHFFFAOYSA-N
XLogP5.33
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.97
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-methoxy-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole?
The IUPAC name of 1-(2-chlorophenyl)-3-methoxy-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole (CID 57458733) is 1-(2-chlorophenyl)-3-methoxy-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole.
What is the SMILES notation for 1-(2-chlorophenyl)-3-methoxy-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole?
The canonical SMILES for 1-(2-chlorophenyl)-3-methoxy-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole is COc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1.
What is the InChIKey of 1-(2-chlorophenyl)-3-methoxy-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole?
The InChIKey is XDHVYYKGYYPKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3S2/c1-27-21-13-18(24(23-21)17-9-4-3-8-16(17)22)20-11-10-19(28-20)14-6-5-7-15(12-14)29(2,25)26/h3-13H,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-3-methoxy-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole?
1-(2-chlorophenyl)-3-methoxy-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole has a molecular weight of 444.97 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-methoxy-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole is sourced from PubChem (CID 57458733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).