5-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,2,4-trimethylpyrazol-3-one

C17H26N4O3 — CID 12818856

IUPAC5-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,2,4-trimethylpyrazol-3-one
SMILESCc1c(NCCNCC(O)COc2ccccc2)n(C)n(C)c1=O
InChIInChI=1S/C17H26N4O3/c1-13-16(20(2)21(3)17(13)23)19-10-9-18-11-14(22)12-24-15-7-5-4-6-8-15/h4-8,14,18-19,22H,9-12H2,1-3H3
InChIKeyLXCVVXPIMPRLOT-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.47
Rot. Bonds9

About 5-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,2,4-trimethylpyrazol-3-one

5-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,2,4-trimethylpyrazol-3-one (PubChem CID 12818856) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 5-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,2,4-trimethylpyrazol-3-one.

Molecular Properties

Compound Name5-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,2,4-trimethylpyrazol-3-one
PubChem CID12818856
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name5-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,2,4-trimethylpyrazol-3-one
SMILESCc1c(NCCNCC(O)COc2ccccc2)n(C)n(C)c1=O
InChIInChI=1S/C17H26N4O3/c1-13-16(20(2)21(3)17(13)23)19-10-9-18-11-14(22)12-24-15-7-5-4-6-8-15/h4-8,14,18-19,22H,9-12H2,1-3H3
InChIKeyLXCVVXPIMPRLOT-UHFFFAOYSA-N
XLogP0.47
TPSA80.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,3,5-trimethylpyrimidine-2,4-dione
CID 12818859
bis[1-phenoxy-3-[2-[(1,2,4-trimethyl-5-oxopyrazol-3-yl)amino]ethylamino]propan-2-yl] oxalate
CID 70454204
(E)-but-2-enedioic acid;6-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,3-dimethyl-5-phenylpyrimidine-2,4-dione
CID 70584701
(2S)-1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol
CID 76959364
1-phenoxy-3-[2-[(2,5,6-trimethylpyrimidin-4-yl)amino]ethylamino]propan-2-ol
CID 12818857
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
1-[2-(2,6-dichloroanilino)ethylamino]-3-phenoxypropan-2-ol
CID 3054449
(2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol
CID 129389592
N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]-2-methylbenzamide
CID 70545546
7-[(2-hydroxy-3-phenoxypropyl)amino]heptanoic acid
CID 3304910
1-(2-aminopropylamino)-3-phenoxypropan-2-ol
CID 54410968
(2R)-1-[[3-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]-2,2-dimethylpropyl]amino]-3-phenoxypropan-2-ol
CID 40580003

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,2,4-trimethylpyrazol-3-one?
The IUPAC name of 5-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,2,4-trimethylpyrazol-3-one (CID 12818856) is 5-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,2,4-trimethylpyrazol-3-one.
What is the SMILES notation for 5-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,2,4-trimethylpyrazol-3-one?
The canonical SMILES for 5-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,2,4-trimethylpyrazol-3-one is Cc1c(NCCNCC(O)COc2ccccc2)n(C)n(C)c1=O.
What is the InChIKey of 5-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,2,4-trimethylpyrazol-3-one?
The InChIKey is LXCVVXPIMPRLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-13-16(20(2)21(3)17(13)23)19-10-9-18-11-14(22)12-24-15-7-5-4-6-8-15/h4-8,14,18-19,22H,9-12H2,1-3H3.
What are the key properties of 5-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,2,4-trimethylpyrazol-3-one?
5-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,2,4-trimethylpyrazol-3-one has a molecular weight of 334.42 g/mol, XLogP of 0.47, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,2,4-trimethylpyrazol-3-one is sourced from PubChem (CID 12818856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).