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

C28H34Cl4N4O2 — CID 23454211

IUPAC2-chloro-N'-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]-N'-phenyltridecanehydrazide
SMILESCCCCCCCCCCCC(Cl)C(=O)NN(c1ccccc1)c1cc(=O)n(-c2c(Cl)cc(Cl)cc2Cl)[nH]1
InChIInChI=1S/C28H34Cl4N4O2/c1-2-3-4-5-6-7-8-9-13-16-22(30)28(38)34-35(21-14-11-10-12-15-21)25-19-26(37)36(33-25)27-23(31)17-20(29)18-24(27)32/h10-12,14-15,17-19,22,33H,2-9,13,16H2,1H3,(H,34,38)
InChIKeyJLKXCFWUDSNFFT-UHFFFAOYSA-N
MW600.42 g/mol
LogP8.82
Rot. Bonds15

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

2-chloro-N'-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]-N'-phenyltridecanehydrazide (PubChem CID 23454211) has the molecular formula C28H34Cl4N4O2 and a molecular weight of 600.42 g/mol. Its IUPAC name is 2-chloro-N'-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]-N'-phenyltridecanehydrazide.

Molecular Properties

Compound Name2-chloro-N'-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]-N'-phenyltridecanehydrazide
PubChem CID23454211
Molecular FormulaC28H34Cl4N4O2
Molecular Weight600.42 g/mol
Exact Mass598.14
IUPAC Name2-chloro-N'-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]-N'-phenyltridecanehydrazide
SMILESCCCCCCCCCCCC(Cl)C(=O)NN(c1ccccc1)c1cc(=O)n(-c2c(Cl)cc(Cl)cc2Cl)[nH]1
InChIInChI=1S/C28H34Cl4N4O2/c1-2-3-4-5-6-7-8-9-13-16-22(30)28(38)34-35(21-14-11-10-12-15-21)25-19-26(37)36(33-25)27-23(31)17-20(29)18-24(27)32/h10-12,14-15,17-19,22,33H,2-9,13,16H2,1H3,(H,34,38)
InChIKeyJLKXCFWUDSNFFT-UHFFFAOYSA-N
XLogP8.82
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.42
LogP ≤ 58.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]-N'-phenyltridecanehydrazide?
The IUPAC name of 2-chloro-N'-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]-N'-phenyltridecanehydrazide (CID 23454211) is 2-chloro-N'-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]-N'-phenyltridecanehydrazide.
What is the SMILES notation for 2-chloro-N'-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]-N'-phenyltridecanehydrazide?
The canonical SMILES for 2-chloro-N'-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]-N'-phenyltridecanehydrazide is CCCCCCCCCCCC(Cl)C(=O)NN(c1ccccc1)c1cc(=O)n(-c2c(Cl)cc(Cl)cc2Cl)[nH]1.
What is the InChIKey of 2-chloro-N'-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]-N'-phenyltridecanehydrazide?
The InChIKey is JLKXCFWUDSNFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl4N4O2/c1-2-3-4-5-6-7-8-9-13-16-22(30)28(38)34-35(21-14-11-10-12-15-21)25-19-26(37)36(33-25)27-23(31)17-20(29)18-24(27)32/h10-12,14-15,17-19,22,33H,2-9,13,16H2,1H3,(H,34,38).
What are the key properties of 2-chloro-N'-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]-N'-phenyltridecanehydrazide?
2-chloro-N'-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]-N'-phenyltridecanehydrazide has a molecular weight of 600.42 g/mol, XLogP of 8.82, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]-N'-phenyltridecanehydrazide is sourced from PubChem (CID 23454211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).