N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]octadecanamide

C27H40Cl3N3O2 — CID 14028680

IUPACN-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1
InChIInChI=1S/C27H40Cl3N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(34)31-24-20-26(35)33(32-24)27-22(29)18-21(28)19-23(27)30/h18-19H,2-17,20H2,1H3,(H,31,32,34)
InChIKeyHHAIBNXBNOIPJK-UHFFFAOYSA-N
MW545.00 g/mol
LogP9.07
Rot. Bonds17

About N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]octadecanamide

N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]octadecanamide (PubChem CID 14028680) has the molecular formula C27H40Cl3N3O2 and a molecular weight of 545.00 g/mol. Its IUPAC name is N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]octadecanamide.

Molecular Properties

Compound NameN-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]octadecanamide
PubChem CID14028680
Molecular FormulaC27H40Cl3N3O2
Molecular Weight545.00 g/mol
Exact Mass543.22
IUPAC NameN-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1
InChIInChI=1S/C27H40Cl3N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(34)31-24-20-26(35)33(32-24)27-22(29)18-21(28)19-23(27)30/h18-19H,2-17,20H2,1H3,(H,31,32,34)
InChIKeyHHAIBNXBNOIPJK-UHFFFAOYSA-N
XLogP9.07
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.00
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]octadecanamide?
The IUPAC name of N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]octadecanamide (CID 14028680) is N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]octadecanamide.
What is the SMILES notation for N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]octadecanamide?
The canonical SMILES for N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1.
What is the InChIKey of N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]octadecanamide?
The InChIKey is HHAIBNXBNOIPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40Cl3N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(34)31-24-20-26(35)33(32-24)27-22(29)18-21(28)19-23(27)30/h18-19H,2-17,20H2,1H3,(H,31,32,34).
What are the key properties of N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]octadecanamide?
N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]octadecanamide has a molecular weight of 545.00 g/mol, XLogP of 9.07, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]octadecanamide is sourced from PubChem (CID 14028680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).