4-decyl-3-methyl-1,4-dihydropyrazol-5-one

C14H26N2O — CID 13040303

IUPAC4-decyl-3-methyl-1,4-dihydropyrazol-5-one
SMILESCCCCCCCCCCC1C(=O)NN=C1C
InChIInChI=1S/C14H26N2O/c1-3-4-5-6-7-8-9-10-11-13-12(2)15-16-14(13)17/h13H,3-11H2,1-2H3,(H,16,17)
InChIKeyIERBGUGYIOLBCQ-UHFFFAOYSA-N
MW238.37 g/mol
LogP3.64
Rot. Bonds9

About 4-decyl-3-methyl-1,4-dihydropyrazol-5-one

4-decyl-3-methyl-1,4-dihydropyrazol-5-one (PubChem CID 13040303) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 4-decyl-3-methyl-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name4-decyl-3-methyl-1,4-dihydropyrazol-5-one
PubChem CID13040303
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name4-decyl-3-methyl-1,4-dihydropyrazol-5-one
SMILESCCCCCCCCCCC1C(=O)NN=C1C
InChIInChI=1S/C14H26N2O/c1-3-4-5-6-7-8-9-10-11-13-12(2)15-16-14(13)17/h13H,3-11H2,1-2H3,(H,16,17)
InChIKeyIERBGUGYIOLBCQ-UHFFFAOYSA-N
XLogP3.64
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Mls003115808
CID 328028
Valeric acid, 2-propyl-, 2-isopropylidenehydrazide
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4-Cyclohexyl-2,3-diazaspiro(4.5)dec-3-en-1-one
CID 312102
4-methyl-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
CID 456814
N'-(4-Methylcyclohexylidene)decanohydrazide
CID 4281495
5-methyl-4-pentyl-2,4-dihydro-3H-pyrazol-3-one
CID 13040301
3-Pentyl-1H-pyrazol-5(4H)-one
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2,4-dihydro-5-undecyl-3H-pyrazol-3-one
CID 3022331

Frequently Asked Questions

What is the IUPAC name of 4-decyl-3-methyl-1,4-dihydropyrazol-5-one?
The IUPAC name of 4-decyl-3-methyl-1,4-dihydropyrazol-5-one (CID 13040303) is 4-decyl-3-methyl-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 4-decyl-3-methyl-1,4-dihydropyrazol-5-one?
The canonical SMILES for 4-decyl-3-methyl-1,4-dihydropyrazol-5-one is CCCCCCCCCCC1C(=O)NN=C1C.
What is the InChIKey of 4-decyl-3-methyl-1,4-dihydropyrazol-5-one?
The InChIKey is IERBGUGYIOLBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-3-4-5-6-7-8-9-10-11-13-12(2)15-16-14(13)17/h13H,3-11H2,1-2H3,(H,16,17).
What are the key properties of 4-decyl-3-methyl-1,4-dihydropyrazol-5-one?
4-decyl-3-methyl-1,4-dihydropyrazol-5-one has a molecular weight of 238.37 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decyl-3-methyl-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 13040303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).