2-(3-methylbutyl)-1H-pyrazol-3-one

C8H14N2O — CID 21337431

IUPAC2-(3-methylbutyl)-1H-pyrazol-3-one
SMILESCC(C)CCn1[nH]ccc1=O
InChIInChI=1S/C8H14N2O/c1-7(2)4-6-10-8(11)3-5-9-10/h3,5,7,9H,4,6H2,1-2H3
InChIKeyAONKBQZSTLGVOV-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.22
Rot. Bonds3

About 2-(3-methylbutyl)-1H-pyrazol-3-one

2-(3-methylbutyl)-1H-pyrazol-3-one (PubChem CID 21337431) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 2-(3-methylbutyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3-methylbutyl)-1H-pyrazol-3-one
PubChem CID21337431
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name2-(3-methylbutyl)-1H-pyrazol-3-one
SMILESCC(C)CCn1[nH]ccc1=O
InChIInChI=1S/C8H14N2O/c1-7(2)4-6-10-8(11)3-5-9-10/h3,5,7,9H,4,6H2,1-2H3
InChIKeyAONKBQZSTLGVOV-UHFFFAOYSA-N
XLogP1.22
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(3-methylbutyl)-1H-pyrazol-3-one (CID 21337431) is 2-(3-methylbutyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(3-methylbutyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(3-methylbutyl)-1H-pyrazol-3-one is CC(C)CCn1[nH]ccc1=O.
What is the InChIKey of 2-(3-methylbutyl)-1H-pyrazol-3-one?
The InChIKey is AONKBQZSTLGVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-7(2)4-6-10-8(11)3-5-9-10/h3,5,7,9H,4,6H2,1-2H3.
What are the key properties of 2-(3-methylbutyl)-1H-pyrazol-3-one?
2-(3-methylbutyl)-1H-pyrazol-3-one has a molecular weight of 154.21 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-1H-pyrazol-3-one is sourced from PubChem (CID 21337431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).