5-tert-butyl-2-methyl-4H-pyrazol-3-one

C8H14N2O — CID 2735686

IUPAC5-tert-butyl-2-methyl-4H-pyrazol-3-one
SMILESCN1N=C(C(C)(C)C)CC1=O
InChIInChI=1S/C8H14N2O/c1-8(2,3)6-5-7(11)10(4)9-6/h5H2,1-4H3
InChIKeyQTLHXZDNJCSMMQ-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.25
Rot. Bonds

About 5-tert-butyl-2-methyl-4H-pyrazol-3-one

5-tert-butyl-2-methyl-4H-pyrazol-3-one (PubChem CID 2735686) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 5-tert-butyl-2-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-2-methyl-4H-pyrazol-3-one
PubChem CID2735686
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name5-tert-butyl-2-methyl-4H-pyrazol-3-one
SMILESCN1N=C(C(C)(C)C)CC1=O
InChIInChI=1S/C8H14N2O/c1-8(2,3)6-5-7(11)10(4)9-6/h5H2,1-4H3
InChIKeyQTLHXZDNJCSMMQ-UHFFFAOYSA-N
XLogP1.25
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methyl-4H-pyrazol-3-one?
The IUPAC name of 5-tert-butyl-2-methyl-4H-pyrazol-3-one (CID 2735686) is 5-tert-butyl-2-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-2-methyl-4H-pyrazol-3-one?
The canonical SMILES for 5-tert-butyl-2-methyl-4H-pyrazol-3-one is CN1N=C(C(C)(C)C)CC1=O.
What is the InChIKey of 5-tert-butyl-2-methyl-4H-pyrazol-3-one?
The InChIKey is QTLHXZDNJCSMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-8(2,3)6-5-7(11)10(4)9-6/h5H2,1-4H3.
What are the key properties of 5-tert-butyl-2-methyl-4H-pyrazol-3-one?
5-tert-butyl-2-methyl-4H-pyrazol-3-one has a molecular weight of 154.21 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 2735686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).