4-amino-2-butyl-1-ethyl-5-(methoxymethyl)pyrazol-3-one

C11H21N3O2 — CID 62319351

IUPAC4-amino-2-butyl-1-ethyl-5-(methoxymethyl)pyrazol-3-one
SMILESCCCCn1c(=O)c(N)c(COC)n1CC
InChIInChI=1S/C11H21N3O2/c1-4-6-7-14-11(15)10(12)9(8-16-3)13(14)5-2/h4-8,12H2,1-3H3
InChIKeyOXTHFKWXRMHIGA-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.20
Rot. Bonds6

About 4-amino-2-butyl-1-ethyl-5-(methoxymethyl)pyrazol-3-one

4-amino-2-butyl-1-ethyl-5-(methoxymethyl)pyrazol-3-one (PubChem CID 62319351) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 4-amino-2-butyl-1-ethyl-5-(methoxymethyl)pyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-butyl-1-ethyl-5-(methoxymethyl)pyrazol-3-one
PubChem CID62319351
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name4-amino-2-butyl-1-ethyl-5-(methoxymethyl)pyrazol-3-one
SMILESCCCCn1c(=O)c(N)c(COC)n1CC
InChIInChI=1S/C11H21N3O2/c1-4-6-7-14-11(15)10(12)9(8-16-3)13(14)5-2/h4-8,12H2,1-3H3
InChIKeyOXTHFKWXRMHIGA-UHFFFAOYSA-N
XLogP1.20
TPSA62.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butyl-1-ethyl-5-(methoxymethyl)pyrazol-3-one?
The IUPAC name of 4-amino-2-butyl-1-ethyl-5-(methoxymethyl)pyrazol-3-one (CID 62319351) is 4-amino-2-butyl-1-ethyl-5-(methoxymethyl)pyrazol-3-one.
What is the SMILES notation for 4-amino-2-butyl-1-ethyl-5-(methoxymethyl)pyrazol-3-one?
The canonical SMILES for 4-amino-2-butyl-1-ethyl-5-(methoxymethyl)pyrazol-3-one is CCCCn1c(=O)c(N)c(COC)n1CC.
What is the InChIKey of 4-amino-2-butyl-1-ethyl-5-(methoxymethyl)pyrazol-3-one?
The InChIKey is OXTHFKWXRMHIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-4-6-7-14-11(15)10(12)9(8-16-3)13(14)5-2/h4-8,12H2,1-3H3.
What are the key properties of 4-amino-2-butyl-1-ethyl-5-(methoxymethyl)pyrazol-3-one?
4-amino-2-butyl-1-ethyl-5-(methoxymethyl)pyrazol-3-one has a molecular weight of 227.31 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butyl-1-ethyl-5-(methoxymethyl)pyrazol-3-one is sourced from PubChem (CID 62319351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).