4-amino-2-tert-butyl-5-ethyl-1-propylpyrazol-3-one

C12H23N3O — CID 61270212

IUPAC4-amino-2-tert-butyl-5-ethyl-1-propylpyrazol-3-one
SMILESCCCn1c(CC)c(N)c(=O)n1C(C)(C)C
InChIInChI=1S/C12H23N3O/c1-6-8-14-9(7-2)10(13)11(16)15(14)12(3,4)5/h6-8,13H2,1-5H3
InChIKeyGKZMYYCDKWNTTH-UHFFFAOYSA-N
MW225.34 g/mol
LogP1.96
Rot. Bonds3

About 4-amino-2-tert-butyl-5-ethyl-1-propylpyrazol-3-one

4-amino-2-tert-butyl-5-ethyl-1-propylpyrazol-3-one (PubChem CID 61270212) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 4-amino-2-tert-butyl-5-ethyl-1-propylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-tert-butyl-5-ethyl-1-propylpyrazol-3-one
PubChem CID61270212
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name4-amino-2-tert-butyl-5-ethyl-1-propylpyrazol-3-one
SMILESCCCn1c(CC)c(N)c(=O)n1C(C)(C)C
InChIInChI=1S/C12H23N3O/c1-6-8-14-9(7-2)10(13)11(16)15(14)12(3,4)5/h6-8,13H2,1-5H3
InChIKeyGKZMYYCDKWNTTH-UHFFFAOYSA-N
XLogP1.96
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-tert-butyl-5-ethyl-1-propylpyrazol-3-one?
The IUPAC name of 4-amino-2-tert-butyl-5-ethyl-1-propylpyrazol-3-one (CID 61270212) is 4-amino-2-tert-butyl-5-ethyl-1-propylpyrazol-3-one.
What is the SMILES notation for 4-amino-2-tert-butyl-5-ethyl-1-propylpyrazol-3-one?
The canonical SMILES for 4-amino-2-tert-butyl-5-ethyl-1-propylpyrazol-3-one is CCCn1c(CC)c(N)c(=O)n1C(C)(C)C.
What is the InChIKey of 4-amino-2-tert-butyl-5-ethyl-1-propylpyrazol-3-one?
The InChIKey is GKZMYYCDKWNTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-6-8-14-9(7-2)10(13)11(16)15(14)12(3,4)5/h6-8,13H2,1-5H3.
What are the key properties of 4-amino-2-tert-butyl-5-ethyl-1-propylpyrazol-3-one?
4-amino-2-tert-butyl-5-ethyl-1-propylpyrazol-3-one has a molecular weight of 225.34 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-tert-butyl-5-ethyl-1-propylpyrazol-3-one is sourced from PubChem (CID 61270212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).