[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1-phenylpyrazol-3-yl] trifluoromethanesulfonate

C21H26F3N3O7S — CID 134567656

IUPAC[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1-phenylpyrazol-3-yl] trifluoromethanesulfonate
SMILESCc1c(OS(=O)(=O)C(F)(F)F)nn(-c2ccccc2)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H26F3N3O7S/c1-13-15(34-35(30,31)21(22,23)24)25-27(14-11-9-8-10-12-14)16(13)26(17(28)32-19(2,3)4)18(29)33-20(5,6)7/h8-12H,1-7H3
InChIKeyWRKPVTKURALBJJ-UHFFFAOYSA-N
MW521.51 g/mol
LogP5.09
Rot. Bonds4

About [5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1-phenylpyrazol-3-yl] trifluoromethanesulfonate

[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1-phenylpyrazol-3-yl] trifluoromethanesulfonate (PubChem CID 134567656) has the molecular formula C21H26F3N3O7S and a molecular weight of 521.51 g/mol. Its IUPAC name is [5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1-phenylpyrazol-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1-phenylpyrazol-3-yl] trifluoromethanesulfonate
PubChem CID134567656
Molecular FormulaC21H26F3N3O7S
Molecular Weight521.51 g/mol
Exact Mass521.14
IUPAC Name[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1-phenylpyrazol-3-yl] trifluoromethanesulfonate
SMILESCc1c(OS(=O)(=O)C(F)(F)F)nn(-c2ccccc2)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H26F3N3O7S/c1-13-15(34-35(30,31)21(22,23)24)25-27(14-11-9-8-10-12-14)16(13)26(17(28)32-19(2,3)4)18(29)33-20(5,6)7/h8-12H,1-7H3
InChIKeyWRKPVTKURALBJJ-UHFFFAOYSA-N
XLogP5.09
TPSA117.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.51
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1-phenylpyrazol-3-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 146300623
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-nitro-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)carbamate
CID 57436900
methyl 4-bromo-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-phenylpyrazole-3-carboxylate
CID 102361926
[6-methyl-2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl] trifluoromethanesulfonate
CID 152663913
tert-butyl N-phenyl-N-(trifluoromethyl)carbamate
CID 69487497
(3-methyl-4-oxophthalazin-1-yl) trifluoromethanesulfonate
CID 168756713
5-amino-4-methylbenzene-1,3-dicarboxylic acid;(1-phenylpyrazol-3-yl) trifluoromethanesulfonate
CID 175283809
tert-butyl N-[(2S)-1-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxypropan-2-yl]carbamate
CID 131749930
tert-butyl N-benzyl-N-[4-cyano-3-(2-hydroxyethyl)-1-phenylpyrazol-5-yl]carbamate
CID 139822596
tert-butyl 6-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-1-azaspiro[3.3]heptane-1-carboxylate
CID 90155867
tert-butyl 3-[(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxymethyl]-3-fluoropyrrolidine-1-carboxylate
CID 90156072
3-methyl-5-[methyl(2,2,2-trifluoroethyl)amino]-1-phenylpyrazole-4-carbaldehyde
CID 60890620

Frequently Asked Questions

What is the IUPAC name of [5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1-phenylpyrazol-3-yl] trifluoromethanesulfonate?
The IUPAC name of [5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1-phenylpyrazol-3-yl] trifluoromethanesulfonate (CID 134567656) is [5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1-phenylpyrazol-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1-phenylpyrazol-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1-phenylpyrazol-3-yl] trifluoromethanesulfonate is Cc1c(OS(=O)(=O)C(F)(F)F)nn(-c2ccccc2)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of [5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1-phenylpyrazol-3-yl] trifluoromethanesulfonate?
The InChIKey is WRKPVTKURALBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O7S/c1-13-15(34-35(30,31)21(22,23)24)25-27(14-11-9-8-10-12-14)16(13)26(17(28)32-19(2,3)4)18(29)33-20(5,6)7/h8-12H,1-7H3.
What are the key properties of [5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1-phenylpyrazol-3-yl] trifluoromethanesulfonate?
[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1-phenylpyrazol-3-yl] trifluoromethanesulfonate has a molecular weight of 521.51 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1-phenylpyrazol-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134567656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).