3-tert-butyl-2-methyl-1H-pyrazol-5-one

C8H14N2O — CID 11819244

IUPAC3-tert-butyl-2-methyl-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)cc1C(C)(C)C
InChIInChI=1S/C8H14N2O/c1-8(2,3)6-5-7(11)9-10(6)4/h5H,1-4H3,(H,9,11)
InChIKeyNZMSOQFNCYMXDU-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.01
Rot. Bonds

About 3-tert-butyl-2-methyl-1H-pyrazol-5-one

3-tert-butyl-2-methyl-1H-pyrazol-5-one (PubChem CID 11819244) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-tert-butyl-2-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-tert-butyl-2-methyl-1H-pyrazol-5-one
PubChem CID11819244
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name3-tert-butyl-2-methyl-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)cc1C(C)(C)C
InChIInChI=1S/C8H14N2O/c1-8(2,3)6-5-7(11)9-10(6)4/h5H,1-4H3,(H,9,11)
InChIKeyNZMSOQFNCYMXDU-UHFFFAOYSA-N
XLogP1.01
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-tert-butyl-2-methyl-1H-pyrazol-5-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 3-tert-butyl-2-methyl-1H-pyrazol-5-one?
The IUPAC name of 3-tert-butyl-2-methyl-1H-pyrazol-5-one (CID 11819244) is 3-tert-butyl-2-methyl-1H-pyrazol-5-one.
What is the SMILES notation for 3-tert-butyl-2-methyl-1H-pyrazol-5-one?
The canonical SMILES for 3-tert-butyl-2-methyl-1H-pyrazol-5-one is Cn1[nH]c(=O)cc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2-methyl-1H-pyrazol-5-one?
The InChIKey is NZMSOQFNCYMXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-8(2,3)6-5-7(11)9-10(6)4/h5H,1-4H3,(H,9,11).
What are the key properties of 3-tert-butyl-2-methyl-1H-pyrazol-5-one?
3-tert-butyl-2-methyl-1H-pyrazol-5-one has a molecular weight of 154.21 g/mol, XLogP of 1.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 11819244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).