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

C10H17N3O2 — CID 83885443

IUPAC5-(methylaminomethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one
SMILESCNCc1cc(=O)n(C2CCOCC2)[nH]1
InChIInChI=1S/C10H17N3O2/c1-11-7-8-6-10(14)13(12-8)9-2-4-15-5-3-9/h6,9,11-12H,2-5,7H2,1H3
InChIKeyNVKAVZNNUOTICY-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.25
Rot. Bonds3

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

5-(methylaminomethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one (PubChem CID 83885443) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 5-(methylaminomethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(methylaminomethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one
PubChem CID83885443
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name5-(methylaminomethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one
SMILESCNCc1cc(=O)n(C2CCOCC2)[nH]1
InChIInChI=1S/C10H17N3O2/c1-11-7-8-6-10(14)13(12-8)9-2-4-15-5-3-9/h6,9,11-12H,2-5,7H2,1H3
InChIKeyNVKAVZNNUOTICY-UHFFFAOYSA-N
XLogP0.25
TPSA59.05 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 ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(methylaminomethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one?
The IUPAC name of 5-(methylaminomethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one (CID 83885443) is 5-(methylaminomethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-(methylaminomethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one?
The canonical SMILES for 5-(methylaminomethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one is CNCc1cc(=O)n(C2CCOCC2)[nH]1.
What is the InChIKey of 5-(methylaminomethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one?
The InChIKey is NVKAVZNNUOTICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-11-7-8-6-10(14)13(12-8)9-2-4-15-5-3-9/h6,9,11-12H,2-5,7H2,1H3.
What are the key properties of 5-(methylaminomethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one?
5-(methylaminomethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one has a molecular weight of 211.26 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylaminomethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 83885443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).