2,4-dimethyl-5-[2-(methylamino)ethyl]-1H-pyrazol-3-one

C8H15N3O — CID 18685075

IUPAC2,4-dimethyl-5-[2-(methylamino)ethyl]-1H-pyrazol-3-one
SMILESCNCCc1[nH]n(C)c(=O)c1C
InChIInChI=1S/C8H15N3O/c1-6-7(4-5-9-2)10-11(3)8(6)12/h9-10H,4-5H2,1-3H3
InChIKeyXJXYJQULKNOLJI-UHFFFAOYSA-N
MW169.23 g/mol
LogP-0.22
Rot. Bonds3

About 2,4-dimethyl-5-[2-(methylamino)ethyl]-1H-pyrazol-3-one

2,4-dimethyl-5-[2-(methylamino)ethyl]-1H-pyrazol-3-one (PubChem CID 18685075) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 2,4-dimethyl-5-[2-(methylamino)ethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2,4-dimethyl-5-[2-(methylamino)ethyl]-1H-pyrazol-3-one
PubChem CID18685075
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name2,4-dimethyl-5-[2-(methylamino)ethyl]-1H-pyrazol-3-one
SMILESCNCCc1[nH]n(C)c(=O)c1C
InChIInChI=1S/C8H15N3O/c1-6-7(4-5-9-2)10-11(3)8(6)12/h9-10H,4-5H2,1-3H3
InChIKeyXJXYJQULKNOLJI-UHFFFAOYSA-N
XLogP-0.22
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[2-(methylamino)ethyl]-1H-pyrazol-3-one?
The IUPAC name of 2,4-dimethyl-5-[2-(methylamino)ethyl]-1H-pyrazol-3-one (CID 18685075) is 2,4-dimethyl-5-[2-(methylamino)ethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2,4-dimethyl-5-[2-(methylamino)ethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2,4-dimethyl-5-[2-(methylamino)ethyl]-1H-pyrazol-3-one is CNCCc1[nH]n(C)c(=O)c1C.
What is the InChIKey of 2,4-dimethyl-5-[2-(methylamino)ethyl]-1H-pyrazol-3-one?
The InChIKey is XJXYJQULKNOLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c1-6-7(4-5-9-2)10-11(3)8(6)12/h9-10H,4-5H2,1-3H3.
What are the key properties of 2,4-dimethyl-5-[2-(methylamino)ethyl]-1H-pyrazol-3-one?
2,4-dimethyl-5-[2-(methylamino)ethyl]-1H-pyrazol-3-one has a molecular weight of 169.23 g/mol, XLogP of -0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[2-(methylamino)ethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 18685075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).