(4S)-4-hexylpyrazolidin-3-one

C9H18N2O — CID 134877002

IUPAC(4S)-4-hexylpyrazolidin-3-one
SMILESCCCCCC[C@H]1CNNC1=O
InChIInChI=1S/C9H18N2O/c1-2-3-4-5-6-8-7-10-11-9(8)12/h8,10H,2-7H2,1H3,(H,11,12)/t8-/m0/s1
InChIKeyZJJARXRHZAGXPO-QMMMGPOBSA-N
MW170.26 g/mol
LogP1.21
Rot. Bonds5

About (4S)-4-hexylpyrazolidin-3-one

(4S)-4-hexylpyrazolidin-3-one (PubChem CID 134877002) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is (4S)-4-hexylpyrazolidin-3-one.

Molecular Properties

Compound Name(4S)-4-hexylpyrazolidin-3-one
PubChem CID134877002
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name(4S)-4-hexylpyrazolidin-3-one
SMILESCCCCCC[C@H]1CNNC1=O
InChIInChI=1S/C9H18N2O/c1-2-3-4-5-6-8-7-10-11-9(8)12/h8,10H,2-7H2,1H3,(H,11,12)/t8-/m0/s1
InChIKeyZJJARXRHZAGXPO-QMMMGPOBSA-N
XLogP1.21
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-pentadecylcyclopropan-1-one
CID 70874004
3-hexylpyrrolidine-2,5-dione;hydrochloride
CID 70281671
3-dodecylpiperidin-2-one
CID 67992079
3-dodecyloxetan-2-one
CID 165020567
4-hexylpyrrolidin-2-one
CID 18921442
2-decylcyclopentan-1-one
CID 12823821
4-nonylpyrrolidin-2-one
CID 143116205
(4R)-4-hexylcyclopentane-1,3-dione
CID 162980596
3-decyl-1-methylpiperidin-2-one
CID 175348950
2-decylthiomorpholin-3-one
CID 71321236
1-heptyl-2-methylidenecyclopropane
CID 173435427
3-dotriacontyloxolane-2,5-dione
CID 14694279

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hexylpyrazolidin-3-one?
The IUPAC name of (4S)-4-hexylpyrazolidin-3-one (CID 134877002) is (4S)-4-hexylpyrazolidin-3-one.
What is the SMILES notation for (4S)-4-hexylpyrazolidin-3-one?
The canonical SMILES for (4S)-4-hexylpyrazolidin-3-one is CCCCCC[C@H]1CNNC1=O.
What is the InChIKey of (4S)-4-hexylpyrazolidin-3-one?
The InChIKey is ZJJARXRHZAGXPO-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18N2O/c1-2-3-4-5-6-8-7-10-11-9(8)12/h8,10H,2-7H2,1H3,(H,11,12)/t8-/m0/s1.
What are the key properties of (4S)-4-hexylpyrazolidin-3-one?
(4S)-4-hexylpyrazolidin-3-one has a molecular weight of 170.26 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hexylpyrazolidin-3-one is sourced from PubChem (CID 134877002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).