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

C21H30N2O2 — CID 18617913

IUPAC4-dodecanoyl-5-phenyl-1,2-dihydropyrazol-3-one
SMILESCCCCCCCCCCCC(=O)c1c(-c2ccccc2)[nH][nH]c1=O
InChIInChI=1S/C21H30N2O2/c1-2-3-4-5-6-7-8-9-13-16-18(24)19-20(22-23-21(19)25)17-14-11-10-12-15-17/h10-12,14-15H,2-9,13,16H2,1H3,(H2,22,23,25)
InChIKeyDOMODFNJACIOKU-UHFFFAOYSA-N
MW342.48 g/mol
LogP5.47
Rot. Bonds12

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

4-dodecanoyl-5-phenyl-1,2-dihydropyrazol-3-one (PubChem CID 18617913) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 4-dodecanoyl-5-phenyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-dodecanoyl-5-phenyl-1,2-dihydropyrazol-3-one
PubChem CID18617913
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name4-dodecanoyl-5-phenyl-1,2-dihydropyrazol-3-one
SMILESCCCCCCCCCCCC(=O)c1c(-c2ccccc2)[nH][nH]c1=O
InChIInChI=1S/C21H30N2O2/c1-2-3-4-5-6-7-8-9-13-16-18(24)19-20(22-23-21(19)25)17-14-11-10-12-15-17/h10-12,14-15H,2-9,13,16H2,1H3,(H2,22,23,25)
InChIKeyDOMODFNJACIOKU-UHFFFAOYSA-N
XLogP5.47
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.47
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

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1-anthracen-9-ylhexadecan-1-one
CID 134887627
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1,1'-biphenyl;methyl tetradecanoate
CID 175273282
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Frequently Asked Questions

What is the IUPAC name of 4-dodecanoyl-5-phenyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-dodecanoyl-5-phenyl-1,2-dihydropyrazol-3-one (CID 18617913) is 4-dodecanoyl-5-phenyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-dodecanoyl-5-phenyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-dodecanoyl-5-phenyl-1,2-dihydropyrazol-3-one is CCCCCCCCCCCC(=O)c1c(-c2ccccc2)[nH][nH]c1=O.
What is the InChIKey of 4-dodecanoyl-5-phenyl-1,2-dihydropyrazol-3-one?
The InChIKey is DOMODFNJACIOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-2-3-4-5-6-7-8-9-13-16-18(24)19-20(22-23-21(19)25)17-14-11-10-12-15-17/h10-12,14-15H,2-9,13,16H2,1H3,(H2,22,23,25).
What are the key properties of 4-dodecanoyl-5-phenyl-1,2-dihydropyrazol-3-one?
4-dodecanoyl-5-phenyl-1,2-dihydropyrazol-3-one has a molecular weight of 342.48 g/mol, XLogP of 5.47, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecanoyl-5-phenyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 18617913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).