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

C29H36Cl4N4O2 — CID 67946229

IUPAC2-chloro-N'-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-N'-phenyltetradecanehydrazide
SMILESCCCCCCCCCCCCC(Cl)C(=O)NN(C1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1)c1ccccc1
InChIInChI=1S/C29H36Cl4N4O2/c1-2-3-4-5-6-7-8-9-10-14-17-23(31)29(39)35-36(22-15-12-11-13-16-22)26-20-27(38)37(34-26)28-24(32)18-21(30)19-25(28)33/h11-13,15-16,18-19,23H,2-10,14,17,20H2,1H3,(H,35,39)
InChIKeySYRWAXMXTGHLCB-UHFFFAOYSA-N
MW614.45 g/mol
LogP9.15
Rot. Bonds14

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

2-chloro-N'-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-N'-phenyltetradecanehydrazide (PubChem CID 67946229) has the molecular formula C29H36Cl4N4O2 and a molecular weight of 614.45 g/mol. Its IUPAC name is 2-chloro-N'-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-N'-phenyltetradecanehydrazide.

Molecular Properties

Compound Name2-chloro-N'-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-N'-phenyltetradecanehydrazide
PubChem CID67946229
Molecular FormulaC29H36Cl4N4O2
Molecular Weight614.45 g/mol
Exact Mass612.16
IUPAC Name2-chloro-N'-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-N'-phenyltetradecanehydrazide
SMILESCCCCCCCCCCCCC(Cl)C(=O)NN(C1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1)c1ccccc1
InChIInChI=1S/C29H36Cl4N4O2/c1-2-3-4-5-6-7-8-9-10-14-17-23(31)29(39)35-36(22-15-12-11-13-16-22)26-20-27(38)37(34-26)28-24(32)18-21(30)19-25(28)33/h11-13,15-16,18-19,23H,2-10,14,17,20H2,1H3,(H,35,39)
InChIKeySYRWAXMXTGHLCB-UHFFFAOYSA-N
XLogP9.15
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.45
LogP ≤ 59.15
H-Bond Donors ≤ 51
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'-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-N'-phenyltetradecanehydrazide?
The IUPAC name of 2-chloro-N'-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-N'-phenyltetradecanehydrazide (CID 67946229) is 2-chloro-N'-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-N'-phenyltetradecanehydrazide.
What is the SMILES notation for 2-chloro-N'-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-N'-phenyltetradecanehydrazide?
The canonical SMILES for 2-chloro-N'-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-N'-phenyltetradecanehydrazide is CCCCCCCCCCCCC(Cl)C(=O)NN(C1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1)c1ccccc1.
What is the InChIKey of 2-chloro-N'-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-N'-phenyltetradecanehydrazide?
The InChIKey is SYRWAXMXTGHLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl4N4O2/c1-2-3-4-5-6-7-8-9-10-14-17-23(31)29(39)35-36(22-15-12-11-13-16-22)26-20-27(38)37(34-26)28-24(32)18-21(30)19-25(28)33/h11-13,15-16,18-19,23H,2-10,14,17,20H2,1H3,(H,35,39).
What are the key properties of 2-chloro-N'-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-N'-phenyltetradecanehydrazide?
2-chloro-N'-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-N'-phenyltetradecanehydrazide has a molecular weight of 614.45 g/mol, XLogP of 9.15, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-N'-phenyltetradecanehydrazide is sourced from PubChem (CID 67946229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).