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

C27H32Cl3N3O2 — CID 90871183

IUPACundecyl N-[3-oxo-4-phenyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]methanimidate
SMILESCCCCCCCCCCCOC=Nc1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1-c1ccccc1
InChIInChI=1S/C27H32Cl3N3O2/c1-2-3-4-5-6-7-8-9-13-16-35-19-31-26-24(20-14-11-10-12-15-20)27(34)33(32-26)25-22(29)17-21(28)18-23(25)30/h10-12,14-15,17-19,32H,2-9,13,16H2,1H3
InChIKeyGRTPHOONYSKKNR-UHFFFAOYSA-N
MW536.93 g/mol
LogP9.00
Rot. Bonds14

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

undecyl N-[3-oxo-4-phenyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]methanimidate (PubChem CID 90871183) has the molecular formula C27H32Cl3N3O2 and a molecular weight of 536.93 g/mol. Its IUPAC name is undecyl N-[3-oxo-4-phenyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]methanimidate.

Molecular Properties

Compound Nameundecyl N-[3-oxo-4-phenyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]methanimidate
PubChem CID90871183
Molecular FormulaC27H32Cl3N3O2
Molecular Weight536.93 g/mol
Exact Mass535.16
IUPAC Nameundecyl N-[3-oxo-4-phenyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]methanimidate
SMILESCCCCCCCCCCCOC=Nc1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1-c1ccccc1
InChIInChI=1S/C27H32Cl3N3O2/c1-2-3-4-5-6-7-8-9-13-16-35-19-31-26-24(20-14-11-10-12-15-20)27(34)33(32-26)25-22(29)17-21(28)18-23(25)30/h10-12,14-15,17-19,32H,2-9,13,16H2,1H3
InChIKeyGRTPHOONYSKKNR-UHFFFAOYSA-N
XLogP9.00
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.93
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of undecyl N-[3-oxo-4-phenyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]methanimidate?
The IUPAC name of undecyl N-[3-oxo-4-phenyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]methanimidate (CID 90871183) is undecyl N-[3-oxo-4-phenyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]methanimidate.
What is the SMILES notation for undecyl N-[3-oxo-4-phenyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]methanimidate?
The canonical SMILES for undecyl N-[3-oxo-4-phenyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]methanimidate is CCCCCCCCCCCOC=Nc1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1-c1ccccc1.
What is the InChIKey of undecyl N-[3-oxo-4-phenyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]methanimidate?
The InChIKey is GRTPHOONYSKKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl3N3O2/c1-2-3-4-5-6-7-8-9-13-16-35-19-31-26-24(20-14-11-10-12-15-20)27(34)33(32-26)25-22(29)17-21(28)18-23(25)30/h10-12,14-15,17-19,32H,2-9,13,16H2,1H3.
What are the key properties of undecyl N-[3-oxo-4-phenyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]methanimidate?
undecyl N-[3-oxo-4-phenyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]methanimidate has a molecular weight of 536.93 g/mol, XLogP of 9.00, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl N-[3-oxo-4-phenyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]methanimidate is sourced from PubChem (CID 90871183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).