[1-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl] trifluoromethanesulfonate

C13H20F3N3O5S — CID 146160675

IUPAC[1-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl] trifluoromethanesulfonate
SMILESCn1nc(CCCNC(=O)OC(C)(C)C)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H20F3N3O5S/c1-12(2,3)23-11(20)17-7-5-6-9-8-10(19(4)18-9)24-25(21,22)13(14,15)16/h8H,5-7H2,1-4H3,(H,17,20)
InChIKeyMEFVMGBKVNQFGR-UHFFFAOYSA-N
MW387.38 g/mol
LogP2.11
Rot. Bonds6

About [1-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl] trifluoromethanesulfonate

[1-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl] trifluoromethanesulfonate (PubChem CID 146160675) has the molecular formula C13H20F3N3O5S and a molecular weight of 387.38 g/mol. Its IUPAC name is [1-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl] trifluoromethanesulfonate
PubChem CID146160675
Molecular FormulaC13H20F3N3O5S
Molecular Weight387.38 g/mol
Exact Mass387.11
IUPAC Name[1-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl] trifluoromethanesulfonate
SMILESCn1nc(CCCNC(=O)OC(C)(C)C)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H20F3N3O5S/c1-12(2,3)23-11(20)17-7-5-6-9-8-10(19(4)18-9)24-25(21,22)13(14,15)16/h8H,5-7H2,1-4H3,(H,17,20)
InChIKeyMEFVMGBKVNQFGR-UHFFFAOYSA-N
XLogP2.11
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[5-(2-hydroxyethyl)-1-methylpyrazol-3-yl]ethyl]carbamate
CID 175661258
tert-butyl N-[2-(5-bromo-1-methylpyrazol-3-yl)ethyl]carbamate
CID 155286322
tert-butyl N-[3-(tetrazol-1-yl)propyl]carbamate
CID 54407634
tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate
CID 69176267
1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid
CID 162677574
tert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate
CID 125470334
tert-butyl N-[3-(2-methyl-3-oxo-1H-pyrazol-5-yl)propyl]carbamate
CID 136590022
tert-butyl N-[3-[2,5-diamino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propyl]carbamate
CID 143983002
1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazole-2-sulfonic acid
CID 164578125
CID 154687839
CID 154687839
tert-butyl N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]carbamate;(4-methoxyquinolin-2-yl) trifluoromethanesulfonate
CID 159685194
tert-butyl N-[3-[ethyl(methylsulfonyl)amino]propyl]carbamate
CID 63788881

Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl] trifluoromethanesulfonate?
The IUPAC name of [1-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl] trifluoromethanesulfonate (CID 146160675) is [1-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl] trifluoromethanesulfonate is Cn1nc(CCCNC(=O)OC(C)(C)C)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [1-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl] trifluoromethanesulfonate?
The InChIKey is MEFVMGBKVNQFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O5S/c1-12(2,3)23-11(20)17-7-5-6-9-8-10(19(4)18-9)24-25(21,22)13(14,15)16/h8H,5-7H2,1-4H3,(H,17,20).
What are the key properties of [1-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl] trifluoromethanesulfonate?
[1-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl] trifluoromethanesulfonate has a molecular weight of 387.38 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 146160675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).