4-hexadecanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one

C26H40N2O2 — CID 5013473

IUPAC4-hexadecanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCCCCCCCCCCCCCCCC(=O)C1C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C26H40N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(29)25-22(2)27-28(26(25)30)23-19-16-15-17-20-23/h15-17,19-20,25H,3-14,18,21H2,1-2H3
InChIKeyBPBARANNQPPDJM-UHFFFAOYSA-N
MW412.62 g/mol
LogP7.08
Rot. Bonds16

About 4-hexadecanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one

4-hexadecanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one (PubChem CID 5013473) has the molecular formula C26H40N2O2 and a molecular weight of 412.62 g/mol. Its IUPAC name is 4-hexadecanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-hexadecanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
PubChem CID5013473
Molecular FormulaC26H40N2O2
Molecular Weight412.62 g/mol
Exact Mass412.31
IUPAC Name4-hexadecanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCCCCCCCCCCCCCCCC(=O)C1C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C26H40N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(29)25-22(2)27-28(26(25)30)23-19-16-15-17-20-23/h15-17,19-20,25H,3-14,18,21H2,1-2H3
InChIKeyBPBARANNQPPDJM-UHFFFAOYSA-N
XLogP7.08
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-methyl-4-octanoyl-2-phenyl-4H-pyrazol-3-one
CID 4166075
(4R)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124577604
4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate
CID 19354458
5-methyl-2-phenyl-4-(2-pyridin-2-ylacetyl)-4H-pyrazol-3-one
CID 159568575
4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 15787923
[(4S)-5-oxo-3-pentadecyl-1-phenyl-4H-pyrazol-4-yl]carbamic acid
CID 98522424
5-methyl-4-(C-pentyl-N-quinolin-8-ylcarbonimidoyl)-2-phenyl-4H-pyrazol-3-one
CID 132917355
4-(2,2-diphenylacetyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 86205937
N-benzyl-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide
CID 71939648
1-[2-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 98328992
(4S)-5-methyl-2-phenyl-4-(4-phenylbenzoyl)-4H-pyrazol-3-one
CID 1380485
4-ethanimidoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 11020275

Frequently Asked Questions

What is the IUPAC name of 4-hexadecanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of 4-hexadecanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one (CID 5013473) is 4-hexadecanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for 4-hexadecanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for 4-hexadecanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one is CCCCCCCCCCCCCCCC(=O)C1C(=O)N(c2ccccc2)N=C1C.
What is the InChIKey of 4-hexadecanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one?
The InChIKey is BPBARANNQPPDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(29)25-22(2)27-28(26(25)30)23-19-16-15-17-20-23/h15-17,19-20,25H,3-14,18,21H2,1-2H3.
What are the key properties of 4-hexadecanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one?
4-hexadecanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one has a molecular weight of 412.62 g/mol, XLogP of 7.08, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 5013473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).