(4S)-3-(methoxymethyl)-4-pentyl-1,4-dihydropyrazol-5-one

C10H18N2O2 — CID 98106775

IUPAC(4S)-3-(methoxymethyl)-4-pentyl-1,4-dihydropyrazol-5-one
SMILESCCCCC[C@@H]1C(=O)NN=C1COC
InChIInChI=1S/C10H18N2O2/c1-3-4-5-6-8-9(7-14-2)11-12-10(8)13/h8H,3-7H2,1-2H3,(H,12,13)/t8-/m0/s1
InChIKeyBDBJCDGXOALHDK-QMMMGPOBSA-N
MW198.27 g/mol
LogP1.32
Rot. Bonds6

About (4S)-3-(methoxymethyl)-4-pentyl-1,4-dihydropyrazol-5-one

(4S)-3-(methoxymethyl)-4-pentyl-1,4-dihydropyrazol-5-one (PubChem CID 98106775) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is (4S)-3-(methoxymethyl)-4-pentyl-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name(4S)-3-(methoxymethyl)-4-pentyl-1,4-dihydropyrazol-5-one
PubChem CID98106775
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name(4S)-3-(methoxymethyl)-4-pentyl-1,4-dihydropyrazol-5-one
SMILESCCCCC[C@@H]1C(=O)NN=C1COC
InChIInChI=1S/C10H18N2O2/c1-3-4-5-6-8-9(7-14-2)11-12-10(8)13/h8H,3-7H2,1-2H3,(H,12,13)/t8-/m0/s1
InChIKeyBDBJCDGXOALHDK-QMMMGPOBSA-N
XLogP1.32
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 51.32
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 (4S)-3-(methoxymethyl)-4-pentyl-1,4-dihydropyrazol-5-one?
The IUPAC name of (4S)-3-(methoxymethyl)-4-pentyl-1,4-dihydropyrazol-5-one (CID 98106775) is (4S)-3-(methoxymethyl)-4-pentyl-1,4-dihydropyrazol-5-one.
What is the SMILES notation for (4S)-3-(methoxymethyl)-4-pentyl-1,4-dihydropyrazol-5-one?
The canonical SMILES for (4S)-3-(methoxymethyl)-4-pentyl-1,4-dihydropyrazol-5-one is CCCCC[C@@H]1C(=O)NN=C1COC.
What is the InChIKey of (4S)-3-(methoxymethyl)-4-pentyl-1,4-dihydropyrazol-5-one?
The InChIKey is BDBJCDGXOALHDK-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-3-4-5-6-8-9(7-14-2)11-12-10(8)13/h8H,3-7H2,1-2H3,(H,12,13)/t8-/m0/s1.
What are the key properties of (4S)-3-(methoxymethyl)-4-pentyl-1,4-dihydropyrazol-5-one?
(4S)-3-(methoxymethyl)-4-pentyl-1,4-dihydropyrazol-5-one has a molecular weight of 198.27 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(methoxymethyl)-4-pentyl-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 98106775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).