N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]pentadecanamide

C30H38Cl4N4O2 — CID 135687069

IUPACN-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]pentadecanamide
SMILESCCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(/N=C2\CC(=O)N(c3c(Cl)cc(Cl)cc3Cl)N2)c1
InChIInChI=1S/C30H38Cl4N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-28(39)35-22-15-16-23(32)26(19-22)36-27-20-29(40)38(37-27)30-24(33)17-21(31)18-25(30)34/h15-19H,2-14,20H2,1H3,(H,35,39)(H,36,37)
InChIKeyCPQPQSFYKIXLBL-UHFFFAOYSA-N
MW628.47 g/mol
LogP10.30
Rot. Bonds16

About N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]pentadecanamide

N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]pentadecanamide (PubChem CID 135687069) has the molecular formula C30H38Cl4N4O2 and a molecular weight of 628.47 g/mol. Its IUPAC name is N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]pentadecanamide.

Molecular Properties

Compound NameN-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]pentadecanamide
PubChem CID135687069
Molecular FormulaC30H38Cl4N4O2
Molecular Weight628.47 g/mol
Exact Mass626.17
IUPAC NameN-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]pentadecanamide
SMILESCCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(/N=C2\CC(=O)N(c3c(Cl)cc(Cl)cc3Cl)N2)c1
InChIInChI=1S/C30H38Cl4N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-28(39)35-22-15-16-23(32)26(19-22)36-27-20-29(40)38(37-27)30-24(33)17-21(31)18-25(30)34/h15-19H,2-14,20H2,1H3,(H,35,39)(H,36,37)
InChIKeyCPQPQSFYKIXLBL-UHFFFAOYSA-N
XLogP10.30
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.47
LogP ≤ 510.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]pentadecanamide?
The IUPAC name of N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]pentadecanamide (CID 135687069) is N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]pentadecanamide.
What is the SMILES notation for N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]pentadecanamide?
The canonical SMILES for N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]pentadecanamide is CCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(/N=C2\CC(=O)N(c3c(Cl)cc(Cl)cc3Cl)N2)c1.
What is the InChIKey of N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]pentadecanamide?
The InChIKey is CPQPQSFYKIXLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38Cl4N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-28(39)35-22-15-16-23(32)26(19-22)36-27-20-29(40)38(37-27)30-24(33)17-21(31)18-25(30)34/h15-19H,2-14,20H2,1H3,(H,35,39)(H,36,37).
What are the key properties of N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]pentadecanamide?
N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]pentadecanamide has a molecular weight of 628.47 g/mol, XLogP of 10.30, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]pentadecanamide is sourced from PubChem (CID 135687069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).