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

C19H25F2N3O3S — CID 46972123

IUPAC1-(difluoromethyl)-3,5-dimethyl-N-[[4-(3-methylphenyl)oxan-4-yl]methyl]pyrazole-4-sulfonamide
SMILESCc1cccc(C2(CNS(=O)(=O)c3c(C)nn(C(F)F)c3C)CCOCC2)c1
InChIInChI=1S/C19H25F2N3O3S/c1-13-5-4-6-16(11-13)19(7-9-27-10-8-19)12-22-28(25,26)17-14(2)23-24(15(17)3)18(20)21/h4-6,11,18,22H,7-10,12H2,1-3H3
InChIKeyASWPTOILAYDCGK-UHFFFAOYSA-N
MW413.49 g/mol
LogP3.23
Rot. Bonds6

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

1-(difluoromethyl)-3,5-dimethyl-N-[[4-(3-methylphenyl)oxan-4-yl]methyl]pyrazole-4-sulfonamide (PubChem CID 46972123) 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-(3-methylphenyl)oxan-4-yl]methyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(difluoromethyl)-3,5-dimethyl-N-[[4-(3-methylphenyl)oxan-4-yl]methyl]pyrazole-4-sulfonamide
PubChem CID46972123
Molecular FormulaC19H25F2N3O3S
Molecular Weight413.49 g/mol
Exact Mass413.16
IUPAC Name1-(difluoromethyl)-3,5-dimethyl-N-[[4-(3-methylphenyl)oxan-4-yl]methyl]pyrazole-4-sulfonamide
SMILESCc1cccc(C2(CNS(=O)(=O)c3c(C)nn(C(F)F)c3C)CCOCC2)c1
InChIInChI=1S/C19H25F2N3O3S/c1-13-5-4-6-16(11-13)19(7-9-27-10-8-19)12-22-28(25,26)17-14(2)23-24(15(17)3)18(20)21/h4-6,11,18,22H,7-10,12H2,1-3H3
InChIKeyASWPTOILAYDCGK-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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Related Compounds

N-{[1-(4-fluorophenyl)cyclopropyl]methyl}-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide
CID 71806169
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CID 91924092
4-benzyl-1-{[1-(difluoromethyl)-3,5-dimethyl-1H-pyrazol-4-yl]sulfonyl}piperidine
CID 19614806
{3-benzyl-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinyl}methanol
CID 45202927
(1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]sulfonyl}-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl)methanol
CID 139001894
5-chloro-1,3-dimethyl-N-[(2S,3R)-5,5,5-trifluoro-1-hydroxy-3-phenylpentan-2-yl]pyrazole-4-sulfonamide
CID 44223647
(Z)-4-[3,5-dimethyl-4-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine
CID 142417355
4-[1-[(2-Fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonylmorpholine
CID 8668012
4-[1-[(2,3-Difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonylmorpholine
CID 9473679
5-chloro-1,3-dimethyl-N-[(2S,3S)-5,5,5-trifluoro-1-hydroxy-3-phenylpentan-2-yl]pyrazole-4-sulfonamide
CID 11373660
1-(difluoromethyl)-3,5-dimethyl-N-[1-(4-methylphenyl)propyl]-1H-pyrazole-4-sulfonamide
CID 19582030
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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-3,5-dimethyl-N-[[4-(3-methylphenyl)oxan-4-yl]methyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-(difluoromethyl)-3,5-dimethyl-N-[[4-(3-methylphenyl)oxan-4-yl]methyl]pyrazole-4-sulfonamide (CID 46972123) is 1-(difluoromethyl)-3,5-dimethyl-N-[[4-(3-methylphenyl)oxan-4-yl]methyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-(difluoromethyl)-3,5-dimethyl-N-[[4-(3-methylphenyl)oxan-4-yl]methyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-(difluoromethyl)-3,5-dimethyl-N-[[4-(3-methylphenyl)oxan-4-yl]methyl]pyrazole-4-sulfonamide is Cc1cccc(C2(CNS(=O)(=O)c3c(C)nn(C(F)F)c3C)CCOCC2)c1.
What is the InChIKey of 1-(difluoromethyl)-3,5-dimethyl-N-[[4-(3-methylphenyl)oxan-4-yl]methyl]pyrazole-4-sulfonamide?
The InChIKey is ASWPTOILAYDCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N3O3S/c1-13-5-4-6-16(11-13)19(7-9-27-10-8-19)12-22-28(25,26)17-14(2)23-24(15(17)3)18(20)21/h4-6,11,18,22H,7-10,12H2,1-3H3.
What are the key properties of 1-(difluoromethyl)-3,5-dimethyl-N-[[4-(3-methylphenyl)oxan-4-yl]methyl]pyrazole-4-sulfonamide?
1-(difluoromethyl)-3,5-dimethyl-N-[[4-(3-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-(3-methylphenyl)oxan-4-yl]methyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 46972123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).