5-methyl-2-(2-methylpropyl)-1H-pyrazol-3-one

C8H14N2O — CID 64985325

IUPAC5-methyl-2-(2-methylpropyl)-1H-pyrazol-3-one
SMILESCc1cc(=O)n(CC(C)C)[nH]1
InChIInChI=1S/C8H14N2O/c1-6(2)5-10-8(11)4-7(3)9-10/h4,6,9H,5H2,1-3H3
InChIKeyHYZNQHJHXKWVPY-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.14
Rot. Bonds2

About 5-methyl-2-(2-methylpropyl)-1H-pyrazol-3-one

5-methyl-2-(2-methylpropyl)-1H-pyrazol-3-one (PubChem CID 64985325) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 5-methyl-2-(2-methylpropyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-(2-methylpropyl)-1H-pyrazol-3-one
PubChem CID64985325
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name5-methyl-2-(2-methylpropyl)-1H-pyrazol-3-one
SMILESCc1cc(=O)n(CC(C)C)[nH]1
InChIInChI=1S/C8H14N2O/c1-6(2)5-10-8(11)4-7(3)9-10/h4,6,9H,5H2,1-3H3
InChIKeyHYZNQHJHXKWVPY-UHFFFAOYSA-N
XLogP1.14
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-methylpropyl)-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-(2-methylpropyl)-1H-pyrazol-3-one (CID 64985325) is 5-methyl-2-(2-methylpropyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-(2-methylpropyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-(2-methylpropyl)-1H-pyrazol-3-one is Cc1cc(=O)n(CC(C)C)[nH]1.
What is the InChIKey of 5-methyl-2-(2-methylpropyl)-1H-pyrazol-3-one?
The InChIKey is HYZNQHJHXKWVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-6(2)5-10-8(11)4-7(3)9-10/h4,6,9H,5H2,1-3H3.
What are the key properties of 5-methyl-2-(2-methylpropyl)-1H-pyrazol-3-one?
5-methyl-2-(2-methylpropyl)-1H-pyrazol-3-one has a molecular weight of 154.21 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-methylpropyl)-1H-pyrazol-3-one is sourced from PubChem (CID 64985325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).