4-amino-2-butyl-1-ethyl-5-propan-2-ylpyrazol-3-one

C12H23N3O — CID 61270406

IUPAC4-amino-2-butyl-1-ethyl-5-propan-2-ylpyrazol-3-one
SMILESCCCCn1c(=O)c(N)c(C(C)C)n1CC
InChIInChI=1S/C12H23N3O/c1-5-7-8-15-12(16)10(13)11(9(3)4)14(15)6-2/h9H,5-8,13H2,1-4H3
InChIKeyXSLWKMBWTOUQCP-UHFFFAOYSA-N
MW225.34 g/mol
LogP2.18
Rot. Bonds5

About 4-amino-2-butyl-1-ethyl-5-propan-2-ylpyrazol-3-one

4-amino-2-butyl-1-ethyl-5-propan-2-ylpyrazol-3-one (PubChem CID 61270406) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 4-amino-2-butyl-1-ethyl-5-propan-2-ylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-butyl-1-ethyl-5-propan-2-ylpyrazol-3-one
PubChem CID61270406
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name4-amino-2-butyl-1-ethyl-5-propan-2-ylpyrazol-3-one
SMILESCCCCn1c(=O)c(N)c(C(C)C)n1CC
InChIInChI=1S/C12H23N3O/c1-5-7-8-15-12(16)10(13)11(9(3)4)14(15)6-2/h9H,5-8,13H2,1-4H3
InChIKeyXSLWKMBWTOUQCP-UHFFFAOYSA-N
XLogP2.18
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butyl-1-ethyl-5-propan-2-ylpyrazol-3-one?
The IUPAC name of 4-amino-2-butyl-1-ethyl-5-propan-2-ylpyrazol-3-one (CID 61270406) is 4-amino-2-butyl-1-ethyl-5-propan-2-ylpyrazol-3-one.
What is the SMILES notation for 4-amino-2-butyl-1-ethyl-5-propan-2-ylpyrazol-3-one?
The canonical SMILES for 4-amino-2-butyl-1-ethyl-5-propan-2-ylpyrazol-3-one is CCCCn1c(=O)c(N)c(C(C)C)n1CC.
What is the InChIKey of 4-amino-2-butyl-1-ethyl-5-propan-2-ylpyrazol-3-one?
The InChIKey is XSLWKMBWTOUQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-5-7-8-15-12(16)10(13)11(9(3)4)14(15)6-2/h9H,5-8,13H2,1-4H3.
What are the key properties of 4-amino-2-butyl-1-ethyl-5-propan-2-ylpyrazol-3-one?
4-amino-2-butyl-1-ethyl-5-propan-2-ylpyrazol-3-one has a molecular weight of 225.34 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butyl-1-ethyl-5-propan-2-ylpyrazol-3-one is sourced from PubChem (CID 61270406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).