2-[2-oxo-2-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]ethyl]octadec-17-enoic acid

C29H40Cl3N3O4 — CID 3267917

IUPAC2-[2-oxo-2-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]ethyl]octadec-17-enoic acid
SMILESC=CCCCCCCCCCCCCCCC(CC(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1)C(=O)O
InChIInChI=1S/C29H40Cl3N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(29(38)39)17-26(36)33-25-20-27(37)35(34-25)28-23(31)18-22(30)19-24(28)32/h2,18-19,21H,1,3-17,20H2,(H,38,39)(H,33,34,36)
InChIKeyFWLPGCILCSXIRA-UHFFFAOYSA-N
MW601.02 g/mol
LogP8.55
Rot. Bonds19

About 2-[2-oxo-2-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]ethyl]octadec-17-enoic acid

2-[2-oxo-2-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]ethyl]octadec-17-enoic acid (PubChem CID 3267917) has the molecular formula C29H40Cl3N3O4 and a molecular weight of 601.02 g/mol. Its IUPAC name is 2-[2-oxo-2-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]ethyl]octadec-17-enoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]ethyl]octadec-17-enoic acid
PubChem CID3267917
Molecular FormulaC29H40Cl3N3O4
Molecular Weight601.02 g/mol
Exact Mass599.21
IUPAC Name2-[2-oxo-2-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]ethyl]octadec-17-enoic acid
SMILESC=CCCCCCCCCCCCCCCC(CC(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1)C(=O)O
InChIInChI=1S/C29H40Cl3N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(29(38)39)17-26(36)33-25-20-27(37)35(34-25)28-23(31)18-22(30)19-24(28)32/h2,18-19,21H,1,3-17,20H2,(H,38,39)(H,33,34,36)
InChIKeyFWLPGCILCSXIRA-UHFFFAOYSA-N
XLogP8.55
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.02
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]ethyl]octadec-17-enoic acid?
The IUPAC name of 2-[2-oxo-2-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]ethyl]octadec-17-enoic acid (CID 3267917) is 2-[2-oxo-2-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]ethyl]octadec-17-enoic acid.
What is the SMILES notation for 2-[2-oxo-2-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]ethyl]octadec-17-enoic acid?
The canonical SMILES for 2-[2-oxo-2-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]ethyl]octadec-17-enoic acid is C=CCCCCCCCCCCCCCCC(CC(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1)C(=O)O.
What is the InChIKey of 2-[2-oxo-2-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]ethyl]octadec-17-enoic acid?
The InChIKey is FWLPGCILCSXIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40Cl3N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(29(38)39)17-26(36)33-25-20-27(37)35(34-25)28-23(31)18-22(30)19-24(28)32/h2,18-19,21H,1,3-17,20H2,(H,38,39)(H,33,34,36).
What are the key properties of 2-[2-oxo-2-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]ethyl]octadec-17-enoic acid?
2-[2-oxo-2-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]ethyl]octadec-17-enoic acid has a molecular weight of 601.02 g/mol, XLogP of 8.55, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]ethyl]octadec-17-enoic acid is sourced from PubChem (CID 3267917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).