5-pentyl-2-pyridin-2-yl-1H-pyrazol-3-one

C13H17N3O — CID 18780322

IUPAC5-pentyl-2-pyridin-2-yl-1H-pyrazol-3-one
SMILESCCCCCc1cc(=O)n(-c2ccccn2)[nH]1
InChIInChI=1S/C13H17N3O/c1-2-3-4-7-11-10-13(17)16(15-11)12-8-5-6-9-14-12/h5-6,8-10,15H,2-4,7H2,1H3
InChIKeyLSSIDEATMNKWSE-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.29
Rot. Bonds5

About 5-pentyl-2-pyridin-2-yl-1H-pyrazol-3-one

5-pentyl-2-pyridin-2-yl-1H-pyrazol-3-one (PubChem CID 18780322) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 5-pentyl-2-pyridin-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-pentyl-2-pyridin-2-yl-1H-pyrazol-3-one
PubChem CID18780322
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name5-pentyl-2-pyridin-2-yl-1H-pyrazol-3-one
SMILESCCCCCc1cc(=O)n(-c2ccccn2)[nH]1
InChIInChI=1S/C13H17N3O/c1-2-3-4-7-11-10-13(17)16(15-11)12-8-5-6-9-14-12/h5-6,8-10,15H,2-4,7H2,1H3
InChIKeyLSSIDEATMNKWSE-UHFFFAOYSA-N
XLogP2.29
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-pentyl-2-pyridin-2-yl-1H-pyrazol-3-one?
The IUPAC name of 5-pentyl-2-pyridin-2-yl-1H-pyrazol-3-one (CID 18780322) is 5-pentyl-2-pyridin-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 5-pentyl-2-pyridin-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 5-pentyl-2-pyridin-2-yl-1H-pyrazol-3-one is CCCCCc1cc(=O)n(-c2ccccn2)[nH]1.
What is the InChIKey of 5-pentyl-2-pyridin-2-yl-1H-pyrazol-3-one?
The InChIKey is LSSIDEATMNKWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-2-3-4-7-11-10-13(17)16(15-11)12-8-5-6-9-14-12/h5-6,8-10,15H,2-4,7H2,1H3.
What are the key properties of 5-pentyl-2-pyridin-2-yl-1H-pyrazol-3-one?
5-pentyl-2-pyridin-2-yl-1H-pyrazol-3-one has a molecular weight of 231.30 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-2-pyridin-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 18780322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).