tert-butyl N-[5-methyl-4-(morpholine-4-carbonyl)-2-oxido-3-propylpyrazol-2-ium-1-yl]carbamate

C17H28N4O5 — CID 135063833

IUPACtert-butyl N-[5-methyl-4-(morpholine-4-carbonyl)-2-oxido-3-propylpyrazol-2-ium-1-yl]carbamate
SMILESCCCc1c(C(=O)N2CCOCC2)c(C)n(NC(=O)OC(C)(C)C)[n+]1[O-]
InChIInChI=1S/C17H28N4O5/c1-6-7-13-14(15(22)19-8-10-25-11-9-19)12(2)20(21(13)24)18-16(23)26-17(3,4)5/h6-11H2,1-5H3,(H,18,23)
InChIKeyQWGWWDFJGVPUIS-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.33
Rot. Bonds4

About tert-butyl N-[5-methyl-4-(morpholine-4-carbonyl)-2-oxido-3-propylpyrazol-2-ium-1-yl]carbamate

tert-butyl N-[5-methyl-4-(morpholine-4-carbonyl)-2-oxido-3-propylpyrazol-2-ium-1-yl]carbamate (PubChem CID 135063833) has the molecular formula C17H28N4O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is tert-butyl N-[5-methyl-4-(morpholine-4-carbonyl)-2-oxido-3-propylpyrazol-2-ium-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-methyl-4-(morpholine-4-carbonyl)-2-oxido-3-propylpyrazol-2-ium-1-yl]carbamate
PubChem CID135063833
Molecular FormulaC17H28N4O5
Molecular Weight368.43 g/mol
Exact Mass368.21
IUPAC Nametert-butyl N-[5-methyl-4-(morpholine-4-carbonyl)-2-oxido-3-propylpyrazol-2-ium-1-yl]carbamate
SMILESCCCc1c(C(=O)N2CCOCC2)c(C)n(NC(=O)OC(C)(C)C)[n+]1[O-]
InChIInChI=1S/C17H28N4O5/c1-6-7-13-14(15(22)19-8-10-25-11-9-19)12(2)20(21(13)24)18-16(23)26-17(3,4)5/h6-11H2,1-5H3,(H,18,23)
InChIKeyQWGWWDFJGVPUIS-UHFFFAOYSA-N
XLogP1.33
TPSA99.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-methyl-4-(morpholine-4-carbonyl)-2-oxido-3-propylpyrazol-2-ium-1-yl]carbamate?
The IUPAC name of tert-butyl N-[5-methyl-4-(morpholine-4-carbonyl)-2-oxido-3-propylpyrazol-2-ium-1-yl]carbamate (CID 135063833) is tert-butyl N-[5-methyl-4-(morpholine-4-carbonyl)-2-oxido-3-propylpyrazol-2-ium-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-methyl-4-(morpholine-4-carbonyl)-2-oxido-3-propylpyrazol-2-ium-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-methyl-4-(morpholine-4-carbonyl)-2-oxido-3-propylpyrazol-2-ium-1-yl]carbamate is CCCc1c(C(=O)N2CCOCC2)c(C)n(NC(=O)OC(C)(C)C)[n+]1[O-].
What is the InChIKey of tert-butyl N-[5-methyl-4-(morpholine-4-carbonyl)-2-oxido-3-propylpyrazol-2-ium-1-yl]carbamate?
The InChIKey is QWGWWDFJGVPUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O5/c1-6-7-13-14(15(22)19-8-10-25-11-9-19)12(2)20(21(13)24)18-16(23)26-17(3,4)5/h6-11H2,1-5H3,(H,18,23).
What are the key properties of tert-butyl N-[5-methyl-4-(morpholine-4-carbonyl)-2-oxido-3-propylpyrazol-2-ium-1-yl]carbamate?
tert-butyl N-[5-methyl-4-(morpholine-4-carbonyl)-2-oxido-3-propylpyrazol-2-ium-1-yl]carbamate has a molecular weight of 368.43 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-methyl-4-(morpholine-4-carbonyl)-2-oxido-3-propylpyrazol-2-ium-1-yl]carbamate is sourced from PubChem (CID 135063833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).