4-(aminomethyl)-5-ethyl-2,4-dimethylpyrazol-3-one

C8H15N3O — CID 22898485

IUPAC4-(aminomethyl)-5-ethyl-2,4-dimethylpyrazol-3-one
SMILESCCC1=NN(C)C(=O)C1(C)CN
InChIInChI=1S/C8H15N3O/c1-4-6-8(2,5-9)7(12)11(3)10-6/h4-5,9H2,1-3H3
InChIKeyDNHZDDXOTNCADV-UHFFFAOYSA-N
MW169.23 g/mol
LogP0.19
Rot. Bonds2

About 4-(aminomethyl)-5-ethyl-2,4-dimethylpyrazol-3-one

4-(aminomethyl)-5-ethyl-2,4-dimethylpyrazol-3-one (PubChem CID 22898485) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 4-(aminomethyl)-5-ethyl-2,4-dimethylpyrazol-3-one.

Molecular Properties

Compound Name4-(aminomethyl)-5-ethyl-2,4-dimethylpyrazol-3-one
PubChem CID22898485
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name4-(aminomethyl)-5-ethyl-2,4-dimethylpyrazol-3-one
SMILESCCC1=NN(C)C(=O)C1(C)CN
InChIInChI=1S/C8H15N3O/c1-4-6-8(2,5-9)7(12)11(3)10-6/h4-5,9H2,1-3H3
InChIKeyDNHZDDXOTNCADV-UHFFFAOYSA-N
XLogP0.19
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-5-ethyl-2,4-dimethylpyrazol-3-one?
The IUPAC name of 4-(aminomethyl)-5-ethyl-2,4-dimethylpyrazol-3-one (CID 22898485) is 4-(aminomethyl)-5-ethyl-2,4-dimethylpyrazol-3-one.
What is the SMILES notation for 4-(aminomethyl)-5-ethyl-2,4-dimethylpyrazol-3-one?
The canonical SMILES for 4-(aminomethyl)-5-ethyl-2,4-dimethylpyrazol-3-one is CCC1=NN(C)C(=O)C1(C)CN.
What is the InChIKey of 4-(aminomethyl)-5-ethyl-2,4-dimethylpyrazol-3-one?
The InChIKey is DNHZDDXOTNCADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c1-4-6-8(2,5-9)7(12)11(3)10-6/h4-5,9H2,1-3H3.
What are the key properties of 4-(aminomethyl)-5-ethyl-2,4-dimethylpyrazol-3-one?
4-(aminomethyl)-5-ethyl-2,4-dimethylpyrazol-3-one has a molecular weight of 169.23 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-5-ethyl-2,4-dimethylpyrazol-3-one is sourced from PubChem (CID 22898485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).