3-amino-2-[(2R,4S,5S)-1,2,5-trimethylpiperidin-4-yl]-1H-pyrazol-5-one

C11H20N4O — CID 1260932

IUPAC3-amino-2-[(2R,4S,5S)-1,2,5-trimethylpiperidin-4-yl]-1H-pyrazol-5-one
SMILESC[C@@H]1C[C@H](n2[nH]c(=O)cc2N)[C@@H](C)CN1C
InChIInChI=1S/C11H20N4O/c1-7-6-14(3)8(2)4-9(7)15-10(12)5-11(16)13-15/h5,7-9H,4,6,12H2,1-3H3,(H,13,16)/t7-,8+,9-/m0/s1
InChIKeyKERAHEXBXSFFAC-YIZRAAEISA-N
MW224.31 g/mol
LogP0.66
Rot. Bonds1

About 3-amino-2-[(2R,4S,5S)-1,2,5-trimethylpiperidin-4-yl]-1H-pyrazol-5-one

3-amino-2-[(2R,4S,5S)-1,2,5-trimethylpiperidin-4-yl]-1H-pyrazol-5-one (PubChem CID 1260932) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 3-amino-2-[(2R,4S,5S)-1,2,5-trimethylpiperidin-4-yl]-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-amino-2-[(2R,4S,5S)-1,2,5-trimethylpiperidin-4-yl]-1H-pyrazol-5-one
PubChem CID1260932
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name3-amino-2-[(2R,4S,5S)-1,2,5-trimethylpiperidin-4-yl]-1H-pyrazol-5-one
SMILESC[C@@H]1C[C@H](n2[nH]c(=O)cc2N)[C@@H](C)CN1C
InChIInChI=1S/C11H20N4O/c1-7-6-14(3)8(2)4-9(7)15-10(12)5-11(16)13-15/h5,7-9H,4,6,12H2,1-3H3,(H,13,16)/t7-,8+,9-/m0/s1
InChIKeyKERAHEXBXSFFAC-YIZRAAEISA-N
XLogP0.66
TPSA67.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2R,4S,5S)-1,2,5-trimethylpiperidin-4-yl]-1H-pyrazol-5-one?
The IUPAC name of 3-amino-2-[(2R,4S,5S)-1,2,5-trimethylpiperidin-4-yl]-1H-pyrazol-5-one (CID 1260932) is 3-amino-2-[(2R,4S,5S)-1,2,5-trimethylpiperidin-4-yl]-1H-pyrazol-5-one.
What is the SMILES notation for 3-amino-2-[(2R,4S,5S)-1,2,5-trimethylpiperidin-4-yl]-1H-pyrazol-5-one?
The canonical SMILES for 3-amino-2-[(2R,4S,5S)-1,2,5-trimethylpiperidin-4-yl]-1H-pyrazol-5-one is C[C@@H]1C[C@H](n2[nH]c(=O)cc2N)[C@@H](C)CN1C.
What is the InChIKey of 3-amino-2-[(2R,4S,5S)-1,2,5-trimethylpiperidin-4-yl]-1H-pyrazol-5-one?
The InChIKey is KERAHEXBXSFFAC-YIZRAAEISA-N. The full InChI is InChI=1S/C11H20N4O/c1-7-6-14(3)8(2)4-9(7)15-10(12)5-11(16)13-15/h5,7-9H,4,6,12H2,1-3H3,(H,13,16)/t7-,8+,9-/m0/s1.
What are the key properties of 3-amino-2-[(2R,4S,5S)-1,2,5-trimethylpiperidin-4-yl]-1H-pyrazol-5-one?
3-amino-2-[(2R,4S,5S)-1,2,5-trimethylpiperidin-4-yl]-1H-pyrazol-5-one has a molecular weight of 224.31 g/mol, XLogP of 0.66, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(2R,4S,5S)-1,2,5-trimethylpiperidin-4-yl]-1H-pyrazol-5-one is sourced from PubChem (CID 1260932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).