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

C17H24N2O — CID 10516343

IUPAC4-octyl-5-phenyl-1,2-dihydropyrazol-3-one
SMILESCCCCCCCCc1c(-c2ccccc2)[nH][nH]c1=O
InChIInChI=1S/C17H24N2O/c1-2-3-4-5-6-10-13-15-16(18-19-17(15)20)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3,(H2,18,19,20)
InChIKeyIMDFHFLLVCOZAA-UHFFFAOYSA-N
MW272.39 g/mol
LogP4.27
Rot. Bonds8

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

4-octyl-5-phenyl-1,2-dihydropyrazol-3-one (PubChem CID 10516343) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-octyl-5-phenyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-octyl-5-phenyl-1,2-dihydropyrazol-3-one
PubChem CID10516343
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name4-octyl-5-phenyl-1,2-dihydropyrazol-3-one
SMILESCCCCCCCCc1c(-c2ccccc2)[nH][nH]c1=O
InChIInChI=1S/C17H24N2O/c1-2-3-4-5-6-10-13-15-16(18-19-17(15)20)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3,(H2,18,19,20)
InChIKeyIMDFHFLLVCOZAA-UHFFFAOYSA-N
XLogP4.27
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.27
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

5-(3-nitrophenyl)-4-octyl-1,2-dihydropyrazol-3-one
CID 10663303
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CID 4715335
4-dodecanoyl-5-phenyl-1,2-dihydropyrazol-3-one
CID 18617913
1,1'-biphenyl;hexadecane
CID 173308514
2-octylazulene
CID 101406191
3-decyl-4-ethyl-2-phenylphenol
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CID 70126082
4-methyl-3-pentyl-1H-quinolin-2-one
CID 46708124
3-amino-6-hexyl-4-methyl-5-phenyl-1H-pyridin-2-one
CID 70277732
5-bromo-3-pentyl-2-phenyl-1H-indole
CID 68813934
1-pentadecyl-4-phenylbenzene
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Frequently Asked Questions

What is the IUPAC name of 4-octyl-5-phenyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-octyl-5-phenyl-1,2-dihydropyrazol-3-one (CID 10516343) is 4-octyl-5-phenyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-octyl-5-phenyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-octyl-5-phenyl-1,2-dihydropyrazol-3-one is CCCCCCCCc1c(-c2ccccc2)[nH][nH]c1=O.
What is the InChIKey of 4-octyl-5-phenyl-1,2-dihydropyrazol-3-one?
The InChIKey is IMDFHFLLVCOZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-2-3-4-5-6-10-13-15-16(18-19-17(15)20)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3,(H2,18,19,20).
What are the key properties of 4-octyl-5-phenyl-1,2-dihydropyrazol-3-one?
4-octyl-5-phenyl-1,2-dihydropyrazol-3-one has a molecular weight of 272.39 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octyl-5-phenyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 10516343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).