4-(2-aminoethyl)-2-(2,5-dimethylphenyl)-5-ethyl-4H-pyrazol-3-one

C15H21N3O — CID 63972811

IUPAC4-(2-aminoethyl)-2-(2,5-dimethylphenyl)-5-ethyl-4H-pyrazol-3-one
SMILESCCC1=NN(c2cc(C)ccc2C)C(=O)C1CCN
InChIInChI=1S/C15H21N3O/c1-4-13-12(7-8-16)15(19)18(17-13)14-9-10(2)5-6-11(14)3/h5-6,9,12H,4,7-8,16H2,1-3H3
InChIKeyNMLOBJGQAAIUHN-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.38
Rot. Bonds4

About 4-(2-aminoethyl)-2-(2,5-dimethylphenyl)-5-ethyl-4H-pyrazol-3-one

4-(2-aminoethyl)-2-(2,5-dimethylphenyl)-5-ethyl-4H-pyrazol-3-one (PubChem CID 63972811) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-(2-aminoethyl)-2-(2,5-dimethylphenyl)-5-ethyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-2-(2,5-dimethylphenyl)-5-ethyl-4H-pyrazol-3-one
PubChem CID63972811
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name4-(2-aminoethyl)-2-(2,5-dimethylphenyl)-5-ethyl-4H-pyrazol-3-one
SMILESCCC1=NN(c2cc(C)ccc2C)C(=O)C1CCN
InChIInChI=1S/C15H21N3O/c1-4-13-12(7-8-16)15(19)18(17-13)14-9-10(2)5-6-11(14)3/h5-6,9,12H,4,7-8,16H2,1-3H3
InChIKeyNMLOBJGQAAIUHN-UHFFFAOYSA-N
XLogP2.38
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-2-(2,5-dimethylphenyl)-5-ethyl-4H-pyrazol-3-one?
The IUPAC name of 4-(2-aminoethyl)-2-(2,5-dimethylphenyl)-5-ethyl-4H-pyrazol-3-one (CID 63972811) is 4-(2-aminoethyl)-2-(2,5-dimethylphenyl)-5-ethyl-4H-pyrazol-3-one.
What is the SMILES notation for 4-(2-aminoethyl)-2-(2,5-dimethylphenyl)-5-ethyl-4H-pyrazol-3-one?
The canonical SMILES for 4-(2-aminoethyl)-2-(2,5-dimethylphenyl)-5-ethyl-4H-pyrazol-3-one is CCC1=NN(c2cc(C)ccc2C)C(=O)C1CCN.
What is the InChIKey of 4-(2-aminoethyl)-2-(2,5-dimethylphenyl)-5-ethyl-4H-pyrazol-3-one?
The InChIKey is NMLOBJGQAAIUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-4-13-12(7-8-16)15(19)18(17-13)14-9-10(2)5-6-11(14)3/h5-6,9,12H,4,7-8,16H2,1-3H3.
What are the key properties of 4-(2-aminoethyl)-2-(2,5-dimethylphenyl)-5-ethyl-4H-pyrazol-3-one?
4-(2-aminoethyl)-2-(2,5-dimethylphenyl)-5-ethyl-4H-pyrazol-3-one has a molecular weight of 259.35 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-2-(2,5-dimethylphenyl)-5-ethyl-4H-pyrazol-3-one is sourced from PubChem (CID 63972811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).