3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrazole

C22H20N2O4S3 — CID 156769792

IUPAC3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrazole
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(S(=O)(=O)c3ccc(C)cc3)c2-c2ccsc2)cc1
InChIInChI=1S/C22H20N2O4S3/c1-15-4-8-19(9-5-15)30(25,26)22-17(3)23-24(21(22)18-12-13-29-14-18)31(27,28)20-10-6-16(2)7-11-20/h4-14H,1-3H3
InChIKeyWACMTPMDVLJWRB-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.61
Rot. Bonds5

About 3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrazole

3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrazole (PubChem CID 156769792) has the molecular formula C22H20N2O4S3 and a molecular weight of 472.61 g/mol. Its IUPAC name is 3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrazole.

Molecular Properties

Compound Name3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrazole
PubChem CID156769792
Molecular FormulaC22H20N2O4S3
Molecular Weight472.61 g/mol
Exact Mass472.06
IUPAC Name3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrazole
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(S(=O)(=O)c3ccc(C)cc3)c2-c2ccsc2)cc1
InChIInChI=1S/C22H20N2O4S3/c1-15-4-8-19(9-5-15)30(25,26)22-17(3)23-24(21(22)18-12-13-29-14-18)31(27,28)20-10-6-16(2)7-11-20/h4-14H,1-3H3
InChIKeyWACMTPMDVLJWRB-UHFFFAOYSA-N
XLogP4.61
TPSA86.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrazole?
The IUPAC name of 3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrazole (CID 156769792) is 3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrazole.
What is the SMILES notation for 3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrazole?
The canonical SMILES for 3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrazole is Cc1ccc(S(=O)(=O)c2c(C)nn(S(=O)(=O)c3ccc(C)cc3)c2-c2ccsc2)cc1.
What is the InChIKey of 3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrazole?
The InChIKey is WACMTPMDVLJWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S3/c1-15-4-8-19(9-5-15)30(25,26)22-17(3)23-24(21(22)18-12-13-29-14-18)31(27,28)20-10-6-16(2)7-11-20/h4-14H,1-3H3.
What are the key properties of 3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrazole?
3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrazole has a molecular weight of 472.61 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrazole is sourced from PubChem (CID 156769792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).