4-amino-1-ethyl-2-(3-methylbutyl)-5-propylpyrazol-3-one

C13H25N3O — CID 55136586

IUPAC4-amino-1-ethyl-2-(3-methylbutyl)-5-propylpyrazol-3-one
SMILESCCCc1c(N)c(=O)n(CCC(C)C)n1CC
InChIInChI=1S/C13H25N3O/c1-5-7-11-12(14)13(17)16(15(11)6-2)9-8-10(3)4/h10H,5-9,14H2,1-4H3
InChIKeyNMBYKYXAXWFTLL-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.25
Rot. Bonds6

About 4-amino-1-ethyl-2-(3-methylbutyl)-5-propylpyrazol-3-one

4-amino-1-ethyl-2-(3-methylbutyl)-5-propylpyrazol-3-one (PubChem CID 55136586) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 4-amino-1-ethyl-2-(3-methylbutyl)-5-propylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-1-ethyl-2-(3-methylbutyl)-5-propylpyrazol-3-one
PubChem CID55136586
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name4-amino-1-ethyl-2-(3-methylbutyl)-5-propylpyrazol-3-one
SMILESCCCc1c(N)c(=O)n(CCC(C)C)n1CC
InChIInChI=1S/C13H25N3O/c1-5-7-11-12(14)13(17)16(15(11)6-2)9-8-10(3)4/h10H,5-9,14H2,1-4H3
InChIKeyNMBYKYXAXWFTLL-UHFFFAOYSA-N
XLogP2.25
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-ethyl-2-(3-methylbutyl)-5-propylpyrazol-3-one?
The IUPAC name of 4-amino-1-ethyl-2-(3-methylbutyl)-5-propylpyrazol-3-one (CID 55136586) is 4-amino-1-ethyl-2-(3-methylbutyl)-5-propylpyrazol-3-one.
What is the SMILES notation for 4-amino-1-ethyl-2-(3-methylbutyl)-5-propylpyrazol-3-one?
The canonical SMILES for 4-amino-1-ethyl-2-(3-methylbutyl)-5-propylpyrazol-3-one is CCCc1c(N)c(=O)n(CCC(C)C)n1CC.
What is the InChIKey of 4-amino-1-ethyl-2-(3-methylbutyl)-5-propylpyrazol-3-one?
The InChIKey is NMBYKYXAXWFTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-5-7-11-12(14)13(17)16(15(11)6-2)9-8-10(3)4/h10H,5-9,14H2,1-4H3.
What are the key properties of 4-amino-1-ethyl-2-(3-methylbutyl)-5-propylpyrazol-3-one?
4-amino-1-ethyl-2-(3-methylbutyl)-5-propylpyrazol-3-one has a molecular weight of 239.36 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-ethyl-2-(3-methylbutyl)-5-propylpyrazol-3-one is sourced from PubChem (CID 55136586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).