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

C11H19FN2O — CID 15446609

IUPAC4-fluoro-5-octyl-1,2-dihydropyrazol-3-one
SMILESCCCCCCCCc1[nH][nH]c(=O)c1F
InChIInChI=1S/C11H19FN2O/c1-2-3-4-5-6-7-8-9-10(12)11(15)14-13-9/h2-8H2,1H3,(H2,13,14,15)
InChIKeyKCOBGTFRPKHQAN-UHFFFAOYSA-N
MW214.28 g/mol
LogP2.75
Rot. Bonds7

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

4-fluoro-5-octyl-1,2-dihydropyrazol-3-one (PubChem CID 15446609) has the molecular formula C11H19FN2O and a molecular weight of 214.28 g/mol. Its IUPAC name is 4-fluoro-5-octyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-fluoro-5-octyl-1,2-dihydropyrazol-3-one
PubChem CID15446609
Molecular FormulaC11H19FN2O
Molecular Weight214.28 g/mol
Exact Mass214.15
IUPAC Name4-fluoro-5-octyl-1,2-dihydropyrazol-3-one
SMILESCCCCCCCCc1[nH][nH]c(=O)c1F
InChIInChI=1S/C11H19FN2O/c1-2-3-4-5-6-7-8-9-10(12)11(15)14-13-9/h2-8H2,1H3,(H2,13,14,15)
InChIKeyKCOBGTFRPKHQAN-UHFFFAOYSA-N
XLogP2.75
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.28
LogP ≤ 52.75
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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Related Compounds

4-Amino-5-pentyl-1,2-dihydropyrazol-3-one
CID 10130158
4-Heptyl-5-methyl-1,2-dihydropyrazol-3-one
CID 2730790
4-Fluoro-5-propyl-1,2-dihydropyrazol-3-one
CID 12859027
5-Butyl-4-fluoro-1H-pyrazol-3(2H)-one
CID 11457822
4-Fluoro-5-pentyl-1,2-dihydropyrazol-3-one
CID 15446608
5-Heptyl-4-methyl-1,2-dihydropyrazol-3-one
CID 21714735
5-Pentyl-1,2-dihydropyrazol-3-one
CID 23249610
4-Amino-5-octyl-1,2-dihydropyrazol-3-one
CID 68128724
5-Hexyl-1,2-dihydropyrazol-3-one
CID 91458592
4-Hexyl-5-methyl-1,2-dihydropyrazol-3-one
CID 131848182
5-Dodecyl-1,2-dihydropyrazol-3-one
CID 142706238
5-Hexyl-4-methyl-1,2-dihydropyrazol-3-one
CID 10219703

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-octyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-fluoro-5-octyl-1,2-dihydropyrazol-3-one (CID 15446609) is 4-fluoro-5-octyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-fluoro-5-octyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-fluoro-5-octyl-1,2-dihydropyrazol-3-one is CCCCCCCCc1[nH][nH]c(=O)c1F.
What is the InChIKey of 4-fluoro-5-octyl-1,2-dihydropyrazol-3-one?
The InChIKey is KCOBGTFRPKHQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FN2O/c1-2-3-4-5-6-7-8-9-10(12)11(15)14-13-9/h2-8H2,1H3,(H2,13,14,15).
What are the key properties of 4-fluoro-5-octyl-1,2-dihydropyrazol-3-one?
4-fluoro-5-octyl-1,2-dihydropyrazol-3-one has a molecular weight of 214.28 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-octyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 15446609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).