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

C9H16N2O — CID 54441429

IUPAC2-tert-butyl-1,5-dimethylpyrazol-3-one
SMILESCc1cc(=O)n(C(C)(C)C)n1C
InChIInChI=1S/C9H16N2O/c1-7-6-8(12)11(10(7)5)9(2,3)4/h6H,1-5H3
InChIKeyWOJINDHBOQQRGQ-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.25
Rot. Bonds

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

2-tert-butyl-1,5-dimethylpyrazol-3-one (PubChem CID 54441429) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-tert-butyl-1,5-dimethylpyrazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-1,5-dimethylpyrazol-3-one
PubChem CID54441429
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name2-tert-butyl-1,5-dimethylpyrazol-3-one
SMILESCc1cc(=O)n(C(C)(C)C)n1C
InChIInChI=1S/C9H16N2O/c1-7-6-8(12)11(10(7)5)9(2,3)4/h6H,1-5H3
InChIKeyWOJINDHBOQQRGQ-UHFFFAOYSA-N
XLogP1.25
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,5-dimethylpyrazol-3-one?
The IUPAC name of 2-tert-butyl-1,5-dimethylpyrazol-3-one (CID 54441429) is 2-tert-butyl-1,5-dimethylpyrazol-3-one.
What is the SMILES notation for 2-tert-butyl-1,5-dimethylpyrazol-3-one?
The canonical SMILES for 2-tert-butyl-1,5-dimethylpyrazol-3-one is Cc1cc(=O)n(C(C)(C)C)n1C.
What is the InChIKey of 2-tert-butyl-1,5-dimethylpyrazol-3-one?
The InChIKey is WOJINDHBOQQRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-7-6-8(12)11(10(7)5)9(2,3)4/h6H,1-5H3.
What are the key properties of 2-tert-butyl-1,5-dimethylpyrazol-3-one?
2-tert-butyl-1,5-dimethylpyrazol-3-one has a molecular weight of 168.24 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,5-dimethylpyrazol-3-one is sourced from PubChem (CID 54441429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).