4-amino-5-tert-butyl-1,2-dimethylpyrazol-3-one

C9H17N3O — CID 43163633

IUPAC4-amino-5-tert-butyl-1,2-dimethylpyrazol-3-one
SMILESCn1c(C(C)(C)C)c(N)c(=O)n1C
InChIInChI=1S/C9H17N3O/c1-9(2,3)7-6(10)8(13)12(5)11(7)4/h10H2,1-5H3
InChIKeyVWHHONQLSLKUML-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.60
Rot. Bonds

About 4-amino-5-tert-butyl-1,2-dimethylpyrazol-3-one

4-amino-5-tert-butyl-1,2-dimethylpyrazol-3-one (PubChem CID 43163633) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 4-amino-5-tert-butyl-1,2-dimethylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-5-tert-butyl-1,2-dimethylpyrazol-3-one
PubChem CID43163633
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name4-amino-5-tert-butyl-1,2-dimethylpyrazol-3-one
SMILESCn1c(C(C)(C)C)c(N)c(=O)n1C
InChIInChI=1S/C9H17N3O/c1-9(2,3)7-6(10)8(13)12(5)11(7)4/h10H2,1-5H3
InChIKeyVWHHONQLSLKUML-UHFFFAOYSA-N
XLogP0.60
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.60
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-1,2-dimethylpyrazol-3-one?
The IUPAC name of 4-amino-5-tert-butyl-1,2-dimethylpyrazol-3-one (CID 43163633) is 4-amino-5-tert-butyl-1,2-dimethylpyrazol-3-one.
What is the SMILES notation for 4-amino-5-tert-butyl-1,2-dimethylpyrazol-3-one?
The canonical SMILES for 4-amino-5-tert-butyl-1,2-dimethylpyrazol-3-one is Cn1c(C(C)(C)C)c(N)c(=O)n1C.
What is the InChIKey of 4-amino-5-tert-butyl-1,2-dimethylpyrazol-3-one?
The InChIKey is VWHHONQLSLKUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-9(2,3)7-6(10)8(13)12(5)11(7)4/h10H2,1-5H3.
What are the key properties of 4-amino-5-tert-butyl-1,2-dimethylpyrazol-3-one?
4-amino-5-tert-butyl-1,2-dimethylpyrazol-3-one has a molecular weight of 183.25 g/mol, XLogP of 0.60, 0 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-1,2-dimethylpyrazol-3-one is sourced from PubChem (CID 43163633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).