3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one

C17H30N4O2 — CID 95588826

IUPAC3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)CCNCc2cn[nH]c2C(C)(C)C)C[C@H](C)O1
InChIInChI=1S/C17H30N4O2/c1-12-10-21(11-13(2)23-12)15(22)6-7-18-8-14-9-19-20-16(14)17(3,4)5/h9,12-13,18H,6-8,10-11H2,1-5H3,(H,19,20)/t12-,13+
InChIKeyQDABGNOQXWCTKV-BETUJISGSA-N
MW322.45 g/mol
LogP1.82
Rot. Bonds5

About 3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one

3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one (PubChem CID 95588826) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
PubChem CID95588826
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Name3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)CCNCc2cn[nH]c2C(C)(C)C)C[C@H](C)O1
InChIInChI=1S/C17H30N4O2/c1-12-10-21(11-13(2)23-12)15(22)6-7-18-8-14-9-19-20-16(14)17(3,4)5/h9,12-13,18H,6-8,10-11H2,1-5H3,(H,19,20)/t12-,13+
InChIKeyQDABGNOQXWCTKV-BETUJISGSA-N
XLogP1.82
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The IUPAC name of 3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one (CID 95588826) is 3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one.
What is the SMILES notation for 3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The canonical SMILES for 3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one is C[C@@H]1CN(C(=O)CCNCc2cn[nH]c2C(C)(C)C)C[C@H](C)O1.
What is the InChIKey of 3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The InChIKey is QDABGNOQXWCTKV-BETUJISGSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-12-10-21(11-13(2)23-12)15(22)6-7-18-8-14-9-19-20-16(14)17(3,4)5/h9,12-13,18H,6-8,10-11H2,1-5H3,(H,19,20)/t12-,13+.
What are the key properties of 3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one?
3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one has a molecular weight of 322.45 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one is sourced from PubChem (CID 95588826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).