5-methyl-2,4-dipentyl-1H-pyrazol-3-one

C14H26N2O — CID 70541585

IUPAC5-methyl-2,4-dipentyl-1H-pyrazol-3-one
SMILESCCCCCc1c(C)[nH]n(CCCCC)c1=O
InChIInChI=1S/C14H26N2O/c1-4-6-8-10-13-12(3)15-16(14(13)17)11-9-7-5-2/h15H,4-11H2,1-3H3
InChIKeyVQSCZFSVZPSVSR-UHFFFAOYSA-N
MW238.37 g/mol
LogP3.41
Rot. Bonds8

About 5-methyl-2,4-dipentyl-1H-pyrazol-3-one

5-methyl-2,4-dipentyl-1H-pyrazol-3-one (PubChem CID 70541585) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 5-methyl-2,4-dipentyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2,4-dipentyl-1H-pyrazol-3-one
PubChem CID70541585
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name5-methyl-2,4-dipentyl-1H-pyrazol-3-one
SMILESCCCCCc1c(C)[nH]n(CCCCC)c1=O
InChIInChI=1S/C14H26N2O/c1-4-6-8-10-13-12(3)15-16(14(13)17)11-9-7-5-2/h15H,4-11H2,1-3H3
InChIKeyVQSCZFSVZPSVSR-UHFFFAOYSA-N
XLogP3.41
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.41
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

2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-ol
CID 12160753
1-methyl-4,5,6,7-tetrahydro-1H-indazol-3(2H)-one
CID 13613870
4-Heptyl-5-methyl-1,2-dihydropyrazol-3-one
CID 2730790
2-methyl-4-[4-(methylamino)butyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 15205530
4-acetyl-2-hexyl-5-methyl-1H-pyrazol-3-one
CID 21578545
2-hexyl-4-[(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)methyl]-5-methyl-1H-pyrazol-3-one
CID 15358350
4-dodecanoyl-2-dodecyl-5-methyl-1H-pyrazol-3-one
CID 20129868
2-(3-Oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)propanenitrile
CID 20368627
5-tert-butyl-2,4-diethyl-1H-pyrazol-3-one
CID 20396394
1-propan-2-yl-4,5,6,7-tetrahydro-2H-indazol-3-one
CID 21822432
1,3-dimethyl-4-(2-methylpropyl)-1H-pyrazol-5-ol
CID 58125213
4-methyl-2-octyl-5-pentyl-1H-pyrazol-3-one
CID 60065241

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,4-dipentyl-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2,4-dipentyl-1H-pyrazol-3-one (CID 70541585) is 5-methyl-2,4-dipentyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2,4-dipentyl-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2,4-dipentyl-1H-pyrazol-3-one is CCCCCc1c(C)[nH]n(CCCCC)c1=O.
What is the InChIKey of 5-methyl-2,4-dipentyl-1H-pyrazol-3-one?
The InChIKey is VQSCZFSVZPSVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-4-6-8-10-13-12(3)15-16(14(13)17)11-9-7-5-2/h15H,4-11H2,1-3H3.
What are the key properties of 5-methyl-2,4-dipentyl-1H-pyrazol-3-one?
5-methyl-2,4-dipentyl-1H-pyrazol-3-one has a molecular weight of 238.37 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,4-dipentyl-1H-pyrazol-3-one is sourced from PubChem (CID 70541585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).