4-amino-2-tert-butyl-1-methyl-5-propan-2-ylpyrazol-3-one

C11H21N3O — CID 43163646

IUPAC4-amino-2-tert-butyl-1-methyl-5-propan-2-ylpyrazol-3-one
SMILESCC(C)c1c(N)c(=O)n(C(C)(C)C)n1C
InChIInChI=1S/C11H21N3O/c1-7(2)9-8(12)10(15)14(13(9)6)11(3,4)5/h7H,12H2,1-6H3
InChIKeyZOGOQWGQVZMNBE-UHFFFAOYSA-N
MW211.31 g/mol
LogP1.65
Rot. Bonds1

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

4-amino-2-tert-butyl-1-methyl-5-propan-2-ylpyrazol-3-one (PubChem CID 43163646) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is 4-amino-2-tert-butyl-1-methyl-5-propan-2-ylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-tert-butyl-1-methyl-5-propan-2-ylpyrazol-3-one
PubChem CID43163646
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Name4-amino-2-tert-butyl-1-methyl-5-propan-2-ylpyrazol-3-one
SMILESCC(C)c1c(N)c(=O)n(C(C)(C)C)n1C
InChIInChI=1S/C11H21N3O/c1-7(2)9-8(12)10(15)14(13(9)6)11(3,4)5/h7H,12H2,1-6H3
InChIKeyZOGOQWGQVZMNBE-UHFFFAOYSA-N
XLogP1.65
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.65
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-1-methyl-5-propan-2-ylpyrazol-3-one?
The IUPAC name of 4-amino-2-tert-butyl-1-methyl-5-propan-2-ylpyrazol-3-one (CID 43163646) is 4-amino-2-tert-butyl-1-methyl-5-propan-2-ylpyrazol-3-one.
What is the SMILES notation for 4-amino-2-tert-butyl-1-methyl-5-propan-2-ylpyrazol-3-one?
The canonical SMILES for 4-amino-2-tert-butyl-1-methyl-5-propan-2-ylpyrazol-3-one is CC(C)c1c(N)c(=O)n(C(C)(C)C)n1C.
What is the InChIKey of 4-amino-2-tert-butyl-1-methyl-5-propan-2-ylpyrazol-3-one?
The InChIKey is ZOGOQWGQVZMNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O/c1-7(2)9-8(12)10(15)14(13(9)6)11(3,4)5/h7H,12H2,1-6H3.
What are the key properties of 4-amino-2-tert-butyl-1-methyl-5-propan-2-ylpyrazol-3-one?
4-amino-2-tert-butyl-1-methyl-5-propan-2-ylpyrazol-3-one has a molecular weight of 211.31 g/mol, XLogP of 1.65, 1 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-1-methyl-5-propan-2-ylpyrazol-3-one is sourced from PubChem (CID 43163646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).