3,5-dimethyl-1,4-bis[(2-methylphenyl)sulfonyl]pyrazole

C19H20N2O4S2 — CID 135066481

IUPAC3,5-dimethyl-1,4-bis[(2-methylphenyl)sulfonyl]pyrazole
SMILESCc1ccccc1S(=O)(=O)c1c(C)nn(S(=O)(=O)c2ccccc2C)c1C
InChIInChI=1S/C19H20N2O4S2/c1-13-9-5-7-11-17(13)26(22,23)19-15(3)20-21(16(19)4)27(24,25)18-12-8-6-10-14(18)2/h5-12H,1-4H3
InChIKeyWDWYBZRBAVPCAE-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.19
Rot. Bonds4

About 3,5-dimethyl-1,4-bis[(2-methylphenyl)sulfonyl]pyrazole

3,5-dimethyl-1,4-bis[(2-methylphenyl)sulfonyl]pyrazole (PubChem CID 135066481) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3,5-dimethyl-1,4-bis[(2-methylphenyl)sulfonyl]pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1,4-bis[(2-methylphenyl)sulfonyl]pyrazole
PubChem CID135066481
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Name3,5-dimethyl-1,4-bis[(2-methylphenyl)sulfonyl]pyrazole
SMILESCc1ccccc1S(=O)(=O)c1c(C)nn(S(=O)(=O)c2ccccc2C)c1C
InChIInChI=1S/C19H20N2O4S2/c1-13-9-5-7-11-17(13)26(22,23)19-15(3)20-21(16(19)4)27(24,25)18-12-8-6-10-14(18)2/h5-12H,1-4H3
InChIKeyWDWYBZRBAVPCAE-UHFFFAOYSA-N
XLogP3.19
TPSA86.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 22579067
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CID 91456082
1,3,5-tris[(2-methylphenyl)sulfonyl]-1,3,5-triazinane
CID 562883
1-(2-methylphenyl)sulfonylaziridine
CID 22214975
1-(4-chlorophenyl)sulfonyl-3,5-dimethyl-4-(4-methylphenyl)sulfonylpyrazole
CID 175728995
9-(2-methylphenyl)sulfonylcarbazole
CID 102076870
1-[1-(2,4-dimethylphenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]ethanone
CID 7314411
1-(4-methoxyphenyl)sulfonyl-3,5-dimethyl-4-(4-methylphenyl)sulfonylpyrazole
CID 175729102
4-methyl-3-(2-methylphenyl)sulfonylbenzene-1,2-diol
CID 101301646
2-methylbenzenesulfonic acid;nickel
CID 174250296
4,6-dimethyl-3-(2-methylphenyl)sulfonyl-1H-pyridin-2-one
CID 4577671
N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-methylbenzenesulfonamide
CID 63000145

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1,4-bis[(2-methylphenyl)sulfonyl]pyrazole?
The IUPAC name of 3,5-dimethyl-1,4-bis[(2-methylphenyl)sulfonyl]pyrazole (CID 135066481) is 3,5-dimethyl-1,4-bis[(2-methylphenyl)sulfonyl]pyrazole.
What is the SMILES notation for 3,5-dimethyl-1,4-bis[(2-methylphenyl)sulfonyl]pyrazole?
The canonical SMILES for 3,5-dimethyl-1,4-bis[(2-methylphenyl)sulfonyl]pyrazole is Cc1ccccc1S(=O)(=O)c1c(C)nn(S(=O)(=O)c2ccccc2C)c1C.
What is the InChIKey of 3,5-dimethyl-1,4-bis[(2-methylphenyl)sulfonyl]pyrazole?
The InChIKey is WDWYBZRBAVPCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-13-9-5-7-11-17(13)26(22,23)19-15(3)20-21(16(19)4)27(24,25)18-12-8-6-10-14(18)2/h5-12H,1-4H3.
What are the key properties of 3,5-dimethyl-1,4-bis[(2-methylphenyl)sulfonyl]pyrazole?
3,5-dimethyl-1,4-bis[(2-methylphenyl)sulfonyl]pyrazole has a molecular weight of 404.51 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1,4-bis[(2-methylphenyl)sulfonyl]pyrazole is sourced from PubChem (CID 135066481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).