5-(2-aminoethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one

C10H17N3O2 — CID 83885444

IUPAC5-(2-aminoethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one
SMILESNCCc1cc(=O)n(C2CCOCC2)[nH]1
InChIInChI=1S/C10H17N3O2/c11-4-1-8-7-10(14)13(12-8)9-2-5-15-6-3-9/h7,9,12H,1-6,11H2
InChIKeyXPWICECNYJBNIE-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.03
Rot. Bonds3

About 5-(2-aminoethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one

5-(2-aminoethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one (PubChem CID 83885444) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 5-(2-aminoethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(2-aminoethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one
PubChem CID83885444
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name5-(2-aminoethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one
SMILESNCCc1cc(=O)n(C2CCOCC2)[nH]1
InChIInChI=1S/C10H17N3O2/c11-4-1-8-7-10(14)13(12-8)9-2-5-15-6-3-9/h7,9,12H,1-6,11H2
InChIKeyXPWICECNYJBNIE-UHFFFAOYSA-N
XLogP0.03
TPSA73.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Tetrahydro-2H-pyran-4-yl)-3-(2,2,2-trifluoroethyl)-1H-pyrazol-5-ol
CID 162512320
2-(oxan-4-yl)-5-(1,2,2-trifluoroethyl)-1H-pyrazol-3-one
CID 175504280
5-Difluoromethyl-2-(tetrahydro-pyran-4-yl)-2H-pyrazol-3-ol
CID 99110853
3-Methyl-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-5-ol
CID 83671748
3-cyclopropyl-1-(tetrahydro-2H-pyran-4-yl)-1H-Pyrazol-5-ol
CID 155451327
2-(oxan-4-yl)-5-propan-2-yl-1H-pyrazol-3-one
CID 164715761
2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbaldehyde
CID 83879764
5-(aminomethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one
CID 83880109
2-[2-(oxan-4-yl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde
CID 83884958
5-acetyl-2-(oxan-4-yl)-1H-pyrazol-3-one
CID 83884959
5-(methylaminomethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one
CID 83885443
2-(oxan-4-yl)-5-(2-oxopropyl)-1H-pyrazol-3-one
CID 83891673

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one?
The IUPAC name of 5-(2-aminoethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one (CID 83885444) is 5-(2-aminoethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-(2-aminoethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one?
The canonical SMILES for 5-(2-aminoethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one is NCCc1cc(=O)n(C2CCOCC2)[nH]1.
What is the InChIKey of 5-(2-aminoethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one?
The InChIKey is XPWICECNYJBNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c11-4-1-8-7-10(14)13(12-8)9-2-5-15-6-3-9/h7,9,12H,1-6,11H2.
What are the key properties of 5-(2-aminoethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one?
5-(2-aminoethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one has a molecular weight of 211.26 g/mol, XLogP of 0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 83885444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).