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

C8H14N2O — CID 18756431

IUPAC2-tert-butyl-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(C(C)(C)C)[nH]1
InChIInChI=1S/C8H14N2O/c1-6-5-7(11)10(9-6)8(2,3)4/h5,9H,1-4H3
InChIKeyRREYSSHMJXJLJM-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.24
Rot. Bonds

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

2-tert-butyl-5-methyl-1H-pyrazol-3-one (PubChem CID 18756431) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-1H-pyrazol-3-one
PubChem CID18756431
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name2-tert-butyl-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(C(C)(C)C)[nH]1
InChIInChI=1S/C8H14N2O/c1-6-5-7(11)10(9-6)8(2,3)4/h5,9H,1-4H3
InChIKeyRREYSSHMJXJLJM-UHFFFAOYSA-N
XLogP1.24
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 ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-tert-butyl-5-methyl-1H-pyrazol-3-one (CID 18756431) is 2-tert-butyl-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-tert-butyl-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-tert-butyl-5-methyl-1H-pyrazol-3-one is Cc1cc(=O)n(C(C)(C)C)[nH]1.
What is the InChIKey of 2-tert-butyl-5-methyl-1H-pyrazol-3-one?
The InChIKey is RREYSSHMJXJLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-6-5-7(11)10(9-6)8(2,3)4/h5,9H,1-4H3.
What are the key properties of 2-tert-butyl-5-methyl-1H-pyrazol-3-one?
2-tert-butyl-5-methyl-1H-pyrazol-3-one has a molecular weight of 154.21 g/mol, XLogP of 1.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 18756431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).