4-amino-5-tert-butyl-1-methyl-2-(2-methylpropyl)pyrazol-3-one

C12H23N3O — CID 43163592

IUPAC4-amino-5-tert-butyl-1-methyl-2-(2-methylpropyl)pyrazol-3-one
SMILESCC(C)Cn1c(=O)c(N)c(C(C)(C)C)n1C
InChIInChI=1S/C12H23N3O/c1-8(2)7-15-11(16)9(13)10(14(15)6)12(3,4)5/h8H,7,13H2,1-6H3
InChIKeyLODKZZNJHXSLAP-UHFFFAOYSA-N
MW225.34 g/mol
LogP1.72
Rot. Bonds2

About 4-amino-5-tert-butyl-1-methyl-2-(2-methylpropyl)pyrazol-3-one

4-amino-5-tert-butyl-1-methyl-2-(2-methylpropyl)pyrazol-3-one (PubChem CID 43163592) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 4-amino-5-tert-butyl-1-methyl-2-(2-methylpropyl)pyrazol-3-one.

Molecular Properties

Compound Name4-amino-5-tert-butyl-1-methyl-2-(2-methylpropyl)pyrazol-3-one
PubChem CID43163592
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name4-amino-5-tert-butyl-1-methyl-2-(2-methylpropyl)pyrazol-3-one
SMILESCC(C)Cn1c(=O)c(N)c(C(C)(C)C)n1C
InChIInChI=1S/C12H23N3O/c1-8(2)7-15-11(16)9(13)10(14(15)6)12(3,4)5/h8H,7,13H2,1-6H3
InChIKeyLODKZZNJHXSLAP-UHFFFAOYSA-N
XLogP1.72
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-tert-butyl-1-methyl-2-(2-methylpropyl)pyrazol-3-one?
The IUPAC name of 4-amino-5-tert-butyl-1-methyl-2-(2-methylpropyl)pyrazol-3-one (CID 43163592) is 4-amino-5-tert-butyl-1-methyl-2-(2-methylpropyl)pyrazol-3-one.
What is the SMILES notation for 4-amino-5-tert-butyl-1-methyl-2-(2-methylpropyl)pyrazol-3-one?
The canonical SMILES for 4-amino-5-tert-butyl-1-methyl-2-(2-methylpropyl)pyrazol-3-one is CC(C)Cn1c(=O)c(N)c(C(C)(C)C)n1C.
What is the InChIKey of 4-amino-5-tert-butyl-1-methyl-2-(2-methylpropyl)pyrazol-3-one?
The InChIKey is LODKZZNJHXSLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-8(2)7-15-11(16)9(13)10(14(15)6)12(3,4)5/h8H,7,13H2,1-6H3.
What are the key properties of 4-amino-5-tert-butyl-1-methyl-2-(2-methylpropyl)pyrazol-3-one?
4-amino-5-tert-butyl-1-methyl-2-(2-methylpropyl)pyrazol-3-one has a molecular weight of 225.34 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-tert-butyl-1-methyl-2-(2-methylpropyl)pyrazol-3-one is sourced from PubChem (CID 43163592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).