4-fluoro-5-pentyl-1,2-dihydropyrazol-3-one

C8H13FN2O — CID 15446608

IUPAC4-fluoro-5-pentyl-1,2-dihydropyrazol-3-one
SMILESCCCCCc1[nH][nH]c(=O)c1F
InChIInChI=1S/C8H13FN2O/c1-2-3-4-5-6-7(9)8(12)11-10-6/h2-5H2,1H3,(H2,10,11,12)
InChIKeyLCQSHWCDRDBSEE-UHFFFAOYSA-N
MW172.20 g/mol
LogP1.57
Rot. Bonds4

About 4-fluoro-5-pentyl-1,2-dihydropyrazol-3-one

4-fluoro-5-pentyl-1,2-dihydropyrazol-3-one (PubChem CID 15446608) has the molecular formula C8H13FN2O and a molecular weight of 172.20 g/mol. Its IUPAC name is 4-fluoro-5-pentyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-fluoro-5-pentyl-1,2-dihydropyrazol-3-one
PubChem CID15446608
Molecular FormulaC8H13FN2O
Molecular Weight172.20 g/mol
Exact Mass172.10
IUPAC Name4-fluoro-5-pentyl-1,2-dihydropyrazol-3-one
SMILESCCCCCc1[nH][nH]c(=O)c1F
InChIInChI=1S/C8H13FN2O/c1-2-3-4-5-6-7(9)8(12)11-10-6/h2-5H2,1H3,(H2,10,11,12)
InChIKeyLCQSHWCDRDBSEE-UHFFFAOYSA-N
XLogP1.57
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 4-fluoro-5-pentyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-fluoro-5-pentyl-1,2-dihydropyrazol-3-one (CID 15446608) is 4-fluoro-5-pentyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-fluoro-5-pentyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-fluoro-5-pentyl-1,2-dihydropyrazol-3-one is CCCCCc1[nH][nH]c(=O)c1F.
What is the InChIKey of 4-fluoro-5-pentyl-1,2-dihydropyrazol-3-one?
The InChIKey is LCQSHWCDRDBSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN2O/c1-2-3-4-5-6-7(9)8(12)11-10-6/h2-5H2,1H3,(H2,10,11,12).
What are the key properties of 4-fluoro-5-pentyl-1,2-dihydropyrazol-3-one?
4-fluoro-5-pentyl-1,2-dihydropyrazol-3-one has a molecular weight of 172.20 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-pentyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 15446608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).