4-tert-butyl-1,2,5-trimethylpyrazol-3-one

C10H18N2O — CID 58268781

IUPAC4-tert-butyl-1,2,5-trimethylpyrazol-3-one
SMILESCc1c(C(C)(C)C)c(=O)n(C)n1C
InChIInChI=1S/C10H18N2O/c1-7-8(10(2,3)4)9(13)12(6)11(7)5/h1-6H3
InChIKeyMEWBAVQRGFAOCV-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.33
Rot. Bonds

About 4-tert-butyl-1,2,5-trimethylpyrazol-3-one

4-tert-butyl-1,2,5-trimethylpyrazol-3-one (PubChem CID 58268781) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 4-tert-butyl-1,2,5-trimethylpyrazol-3-one.

Molecular Properties

Compound Name4-tert-butyl-1,2,5-trimethylpyrazol-3-one
PubChem CID58268781
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name4-tert-butyl-1,2,5-trimethylpyrazol-3-one
SMILESCc1c(C(C)(C)C)c(=O)n(C)n1C
InChIInChI=1S/C10H18N2O/c1-7-8(10(2,3)4)9(13)12(6)11(7)5/h1-6H3
InChIKeyMEWBAVQRGFAOCV-UHFFFAOYSA-N
XLogP1.33
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-tert-butyl-1,2,5-trimethylpyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,2,5-trimethylpyrazol-3-one?
The IUPAC name of 4-tert-butyl-1,2,5-trimethylpyrazol-3-one (CID 58268781) is 4-tert-butyl-1,2,5-trimethylpyrazol-3-one.
What is the SMILES notation for 4-tert-butyl-1,2,5-trimethylpyrazol-3-one?
The canonical SMILES for 4-tert-butyl-1,2,5-trimethylpyrazol-3-one is Cc1c(C(C)(C)C)c(=O)n(C)n1C.
What is the InChIKey of 4-tert-butyl-1,2,5-trimethylpyrazol-3-one?
The InChIKey is MEWBAVQRGFAOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-7-8(10(2,3)4)9(13)12(6)11(7)5/h1-6H3.
What are the key properties of 4-tert-butyl-1,2,5-trimethylpyrazol-3-one?
4-tert-butyl-1,2,5-trimethylpyrazol-3-one has a molecular weight of 182.27 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,2,5-trimethylpyrazol-3-one is sourced from PubChem (CID 58268781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).