2-pentyl-5-prop-2-enyl-1H-pyrazol-3-one

C11H18N2O — CID 70268684

IUPAC2-pentyl-5-prop-2-enyl-1H-pyrazol-3-one
SMILESC=CCc1cc(=O)n(CCCCC)[nH]1
InChIInChI=1S/C11H18N2O/c1-3-5-6-8-13-11(14)9-10(12-13)7-4-2/h4,9,12H,2-3,5-8H2,1H3
InChIKeyQBRCKJIZAGLWSZ-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.10
Rot. Bonds6

About 2-pentyl-5-prop-2-enyl-1H-pyrazol-3-one

2-pentyl-5-prop-2-enyl-1H-pyrazol-3-one (PubChem CID 70268684) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 2-pentyl-5-prop-2-enyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-pentyl-5-prop-2-enyl-1H-pyrazol-3-one
PubChem CID70268684
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name2-pentyl-5-prop-2-enyl-1H-pyrazol-3-one
SMILESC=CCc1cc(=O)n(CCCCC)[nH]1
InChIInChI=1S/C11H18N2O/c1-3-5-6-8-13-11(14)9-10(12-13)7-4-2/h4,9,12H,2-3,5-8H2,1H3
InChIKeyQBRCKJIZAGLWSZ-UHFFFAOYSA-N
XLogP2.10
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-pentyl-5-prop-2-enyl-1H-pyrazol-3-one?
The IUPAC name of 2-pentyl-5-prop-2-enyl-1H-pyrazol-3-one (CID 70268684) is 2-pentyl-5-prop-2-enyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-pentyl-5-prop-2-enyl-1H-pyrazol-3-one?
The canonical SMILES for 2-pentyl-5-prop-2-enyl-1H-pyrazol-3-one is C=CCc1cc(=O)n(CCCCC)[nH]1.
What is the InChIKey of 2-pentyl-5-prop-2-enyl-1H-pyrazol-3-one?
The InChIKey is QBRCKJIZAGLWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-3-5-6-8-13-11(14)9-10(12-13)7-4-2/h4,9,12H,2-3,5-8H2,1H3.
What are the key properties of 2-pentyl-5-prop-2-enyl-1H-pyrazol-3-one?
2-pentyl-5-prop-2-enyl-1H-pyrazol-3-one has a molecular weight of 194.28 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-5-prop-2-enyl-1H-pyrazol-3-one is sourced from PubChem (CID 70268684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).