1-(difluoromethyl)-3,5-dimethyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-4-sulfonamide

C19H25F2N3O3S — CID 46972371

IUPAC1-(difluoromethyl)-3,5-dimethyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-4-sulfonamide
SMILESCc1ccc(C2(CNS(=O)(=O)c3c(C)nn(C(F)F)c3C)CCOCC2)cc1
InChIInChI=1S/C19H25F2N3O3S/c1-13-4-6-16(7-5-13)19(8-10-27-11-9-19)12-22-28(25,26)17-14(2)23-24(15(17)3)18(20)21/h4-7,18,22H,8-12H2,1-3H3
InChIKeyTXUYQZVXWJOMMA-UHFFFAOYSA-N
MW413.49 g/mol
LogP3.23
Rot. Bonds6

About 1-(difluoromethyl)-3,5-dimethyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-4-sulfonamide

1-(difluoromethyl)-3,5-dimethyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-4-sulfonamide (PubChem CID 46972371) has the molecular formula C19H25F2N3O3S and a molecular weight of 413.49 g/mol. Its IUPAC name is 1-(difluoromethyl)-3,5-dimethyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(difluoromethyl)-3,5-dimethyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-4-sulfonamide
PubChem CID46972371
Molecular FormulaC19H25F2N3O3S
Molecular Weight413.49 g/mol
Exact Mass413.16
IUPAC Name1-(difluoromethyl)-3,5-dimethyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-4-sulfonamide
SMILESCc1ccc(C2(CNS(=O)(=O)c3c(C)nn(C(F)F)c3C)CCOCC2)cc1
InChIInChI=1S/C19H25F2N3O3S/c1-13-4-6-16(7-5-13)19(8-10-27-11-9-19)12-22-28(25,26)17-14(2)23-24(15(17)3)18(20)21/h4-7,18,22H,8-12H2,1-3H3
InChIKeyTXUYQZVXWJOMMA-UHFFFAOYSA-N
XLogP3.23
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-3,5-dimethyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-(difluoromethyl)-3,5-dimethyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-4-sulfonamide (CID 46972371) is 1-(difluoromethyl)-3,5-dimethyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-(difluoromethyl)-3,5-dimethyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-(difluoromethyl)-3,5-dimethyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-4-sulfonamide is Cc1ccc(C2(CNS(=O)(=O)c3c(C)nn(C(F)F)c3C)CCOCC2)cc1.
What is the InChIKey of 1-(difluoromethyl)-3,5-dimethyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-4-sulfonamide?
The InChIKey is TXUYQZVXWJOMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N3O3S/c1-13-4-6-16(7-5-13)19(8-10-27-11-9-19)12-22-28(25,26)17-14(2)23-24(15(17)3)18(20)21/h4-7,18,22H,8-12H2,1-3H3.
What are the key properties of 1-(difluoromethyl)-3,5-dimethyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-4-sulfonamide?
1-(difluoromethyl)-3,5-dimethyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-4-sulfonamide has a molecular weight of 413.49 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3,5-dimethyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 46972371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).