oxetan-3-ylmethyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate

C25H26FN3O6S — CID 142427703

IUPACoxetan-3-ylmethyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate
SMILESC[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)CC(=O)OCC2COC2)cc1
InChIInChI=1S/C25H26FN3O6S/c1-16(27-25(31)23-11-22(28-29(23)2)19-3-7-20(26)8-4-19)18-5-9-21(10-6-18)36(32,33)15-24(30)35-14-17-12-34-13-17/h3-11,16-17H,12-15H2,1-2H3,(H,27,31)/t16-/m1/s1
InChIKeyJWRQPCJNAFKXNR-MRXNPFEDSA-N
MW515.56 g/mol
LogP2.68
Rot. Bonds9

About oxetan-3-ylmethyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate

oxetan-3-ylmethyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate (PubChem CID 142427703) has the molecular formula C25H26FN3O6S and a molecular weight of 515.56 g/mol. Its IUPAC name is oxetan-3-ylmethyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate.

Molecular Properties

Compound Nameoxetan-3-ylmethyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate
PubChem CID142427703
Molecular FormulaC25H26FN3O6S
Molecular Weight515.56 g/mol
Exact Mass515.15
IUPAC Nameoxetan-3-ylmethyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate
SMILESC[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)CC(=O)OCC2COC2)cc1
InChIInChI=1S/C25H26FN3O6S/c1-16(27-25(31)23-11-22(28-29(23)2)19-3-7-20(26)8-4-19)18-5-9-21(10-6-18)36(32,33)15-24(30)35-14-17-12-34-13-17/h3-11,16-17H,12-15H2,1-2H3,(H,27,31)/t16-/m1/s1
InChIKeyJWRQPCJNAFKXNR-MRXNPFEDSA-N
XLogP2.68
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze oxetan-3-ylmethyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate with MolForge

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Related Compounds

N-[(1R)-1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 138756828
2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid
CID 155526686
S-[6-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]hexyl] ethanethioate
CID 127025541
N-[1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 155554240
1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 117940574
US11304929, Example 02-007
CID 142427648
US11304929, Example 02-011
CID 142427698
US11304929, Example 10-003
CID 142427707
US11304929, Example 08-001
CID 142427713
US11304929, Example 10-002
CID 142427744
US11304929, Example 08-002
CID 142427753
US11304929, Example 10-006
CID 142427764

Frequently Asked Questions

What is the IUPAC name of oxetan-3-ylmethyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate?
The IUPAC name of oxetan-3-ylmethyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate (CID 142427703) is oxetan-3-ylmethyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate.
What is the SMILES notation for oxetan-3-ylmethyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate?
The canonical SMILES for oxetan-3-ylmethyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate is C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)CC(=O)OCC2COC2)cc1.
What is the InChIKey of oxetan-3-ylmethyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate?
The InChIKey is JWRQPCJNAFKXNR-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H26FN3O6S/c1-16(27-25(31)23-11-22(28-29(23)2)19-3-7-20(26)8-4-19)18-5-9-21(10-6-18)36(32,33)15-24(30)35-14-17-12-34-13-17/h3-11,16-17H,12-15H2,1-2H3,(H,27,31)/t16-/m1/s1.
What are the key properties of oxetan-3-ylmethyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate?
oxetan-3-ylmethyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate has a molecular weight of 515.56 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-ylmethyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate is sourced from PubChem (CID 142427703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).