1-(2,5-dichlorophenyl)-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]pyrazole

C20H14Cl2N2OS2 — CID 68655573

IUPAC1-(2,5-dichlorophenyl)-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]pyrazole
SMILESCS(=O)c1cccc(-c2ccc(-c3ccnn3-c3cc(Cl)ccc3Cl)s2)c1
InChIInChI=1S/C20H14Cl2N2OS2/c1-27(25)15-4-2-3-13(11-15)19-7-8-20(26-19)17-9-10-23-24(17)18-12-14(21)5-6-16(18)22/h2-12H,1H3
InChIKeyRFLHYYRZVNKUJB-UHFFFAOYSA-N
MW433.39 g/mol
LogP6.31
Rot. Bonds4

About 1-(2,5-dichlorophenyl)-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]pyrazole

1-(2,5-dichlorophenyl)-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]pyrazole (PubChem CID 68655573) has the molecular formula C20H14Cl2N2OS2 and a molecular weight of 433.39 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]pyrazole.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]pyrazole
PubChem CID68655573
Molecular FormulaC20H14Cl2N2OS2
Molecular Weight433.39 g/mol
Exact Mass431.99
IUPAC Name1-(2,5-dichlorophenyl)-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]pyrazole
SMILESCS(=O)c1cccc(-c2ccc(-c3ccnn3-c3cc(Cl)ccc3Cl)s2)c1
InChIInChI=1S/C20H14Cl2N2OS2/c1-27(25)15-4-2-3-13(11-15)19-7-8-20(26-19)17-9-10-23-24(17)18-12-14(21)5-6-16(18)22/h2-12H,1H3
InChIKeyRFLHYYRZVNKUJB-UHFFFAOYSA-N
XLogP6.31
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.39
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]pyrazole?
The IUPAC name of 1-(2,5-dichlorophenyl)-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]pyrazole (CID 68655573) is 1-(2,5-dichlorophenyl)-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]pyrazole.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]pyrazole?
The canonical SMILES for 1-(2,5-dichlorophenyl)-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]pyrazole is CS(=O)c1cccc(-c2ccc(-c3ccnn3-c3cc(Cl)ccc3Cl)s2)c1.
What is the InChIKey of 1-(2,5-dichlorophenyl)-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]pyrazole?
The InChIKey is RFLHYYRZVNKUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2OS2/c1-27(25)15-4-2-3-13(11-15)19-7-8-20(26-19)17-9-10-23-24(17)18-12-14(21)5-6-16(18)22/h2-12H,1H3.
What are the key properties of 1-(2,5-dichlorophenyl)-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]pyrazole?
1-(2,5-dichlorophenyl)-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]pyrazole has a molecular weight of 433.39 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]pyrazole is sourced from PubChem (CID 68655573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).