3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)pyrazole

C22H26N2O4S2 — CID 102142095

IUPAC3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)pyrazole
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(S(=O)(=O)c3ccc(C)cc3)c2CC(C)C)cc1
InChIInChI=1S/C22H26N2O4S2/c1-15(2)14-21-22(29(25,26)19-10-6-16(3)7-11-19)18(5)23-24(21)30(27,28)20-12-8-17(4)9-13-20/h6-13,15H,14H2,1-5H3
InChIKeyIPWZSCQEZGKFRK-UHFFFAOYSA-N
MW446.59 g/mol
LogP4.08
Rot. Bonds6

About 3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)pyrazole

3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)pyrazole (PubChem CID 102142095) has the molecular formula C22H26N2O4S2 and a molecular weight of 446.59 g/mol. Its IUPAC name is 3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)pyrazole.

Molecular Properties

Compound Name3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)pyrazole
PubChem CID102142095
Molecular FormulaC22H26N2O4S2
Molecular Weight446.59 g/mol
Exact Mass446.13
IUPAC Name3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)pyrazole
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(S(=O)(=O)c3ccc(C)cc3)c2CC(C)C)cc1
InChIInChI=1S/C22H26N2O4S2/c1-15(2)14-21-22(29(25,26)19-10-6-16(3)7-11-19)18(5)23-24(21)30(27,28)20-12-8-17(4)9-13-20/h6-13,15H,14H2,1-5H3
InChIKeyIPWZSCQEZGKFRK-UHFFFAOYSA-N
XLogP4.08
TPSA86.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)pyrazole?
The IUPAC name of 3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)pyrazole (CID 102142095) is 3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)pyrazole.
What is the SMILES notation for 3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)pyrazole?
The canonical SMILES for 3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)pyrazole is Cc1ccc(S(=O)(=O)c2c(C)nn(S(=O)(=O)c3ccc(C)cc3)c2CC(C)C)cc1.
What is the InChIKey of 3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)pyrazole?
The InChIKey is IPWZSCQEZGKFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S2/c1-15(2)14-21-22(29(25,26)19-10-6-16(3)7-11-19)18(5)23-24(21)30(27,28)20-12-8-17(4)9-13-20/h6-13,15H,14H2,1-5H3.
What are the key properties of 3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)pyrazole?
3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)pyrazole has a molecular weight of 446.59 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)pyrazole is sourced from PubChem (CID 102142095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).