(4-pyrazol-1-ylphenyl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate

C27H20ClF3N4O2 — CID 90787425

IUPAC(4-pyrazol-1-ylphenyl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate
SMILES[H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(C(=O)OCc2ccc(-n3cccn3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C27H20ClF3N4O2/c28-22-4-1-2-5-23(22)34-24(16-25(32)27(29,30)31)19-8-10-20(11-9-19)26(36)37-17-18-6-12-21(13-7-18)35-15-3-14-33-35/h1-15,32H,16-17H2/b32-25-,34-24+
InChIKeyITRXJPQZXBDHQE-WCZOTKMKSA-N
MW524.93 g/mol
LogP6.98
Rot. Bonds8

About (4-pyrazol-1-ylphenyl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate

(4-pyrazol-1-ylphenyl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate (PubChem CID 90787425) has the molecular formula C27H20ClF3N4O2 and a molecular weight of 524.93 g/mol. Its IUPAC name is (4-pyrazol-1-ylphenyl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate.

Molecular Properties

Compound Name(4-pyrazol-1-ylphenyl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate
PubChem CID90787425
Molecular FormulaC27H20ClF3N4O2
Molecular Weight524.93 g/mol
Exact Mass524.12
IUPAC Name(4-pyrazol-1-ylphenyl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate
SMILES[H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(C(=O)OCc2ccc(-n3cccn3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C27H20ClF3N4O2/c28-22-4-1-2-5-23(22)34-24(16-25(32)27(29,30)31)19-8-10-20(11-9-19)26(36)37-17-18-6-12-21(13-7-18)35-15-3-14-33-35/h1-15,32H,16-17H2/b32-25-,34-24+
InChIKeyITRXJPQZXBDHQE-WCZOTKMKSA-N
XLogP6.98
TPSA80.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.93
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-propylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate
CID 91329723
(4-pyrazol-1-ylphenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 16571182
(4-pyrazol-1-ylphenyl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 27831699
(4-pyrazol-1-ylphenyl)methyl 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate
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CID 51535248
(4-pyrazol-1-ylphenyl)methyl 1-methylpyrazole-4-carboxylate
CID 40767413
(4-pyrazol-1-ylphenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 75675470
(4-pyrazol-1-ylphenyl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55443706
(4-pyrazol-1-ylphenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate
CID 27028144
(4-pyrazol-1-ylphenyl)methyl 3-methyl-4-(2-oxoimidazolidin-1-yl)benzoate
CID 47586453
N-aminohydroxylamine;ethyl 4-pyrazol-1-ylbenzoate;4-pyrazol-1-ylbenzohydrazide
CID 157086437
(4-pyrazol-1-ylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
CID 55396611

Frequently Asked Questions

What is the IUPAC name of (4-pyrazol-1-ylphenyl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate?
The IUPAC name of (4-pyrazol-1-ylphenyl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate (CID 90787425) is (4-pyrazol-1-ylphenyl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate.
What is the SMILES notation for (4-pyrazol-1-ylphenyl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate?
The canonical SMILES for (4-pyrazol-1-ylphenyl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate is [H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(C(=O)OCc2ccc(-n3cccn3)cc2)cc1)C(F)(F)F.
What is the InChIKey of (4-pyrazol-1-ylphenyl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate?
The InChIKey is ITRXJPQZXBDHQE-WCZOTKMKSA-N. The full InChI is InChI=1S/C27H20ClF3N4O2/c28-22-4-1-2-5-23(22)34-24(16-25(32)27(29,30)31)19-8-10-20(11-9-19)26(36)37-17-18-6-12-21(13-7-18)35-15-3-14-33-35/h1-15,32H,16-17H2/b32-25-,34-24+.
What are the key properties of (4-pyrazol-1-ylphenyl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate?
(4-pyrazol-1-ylphenyl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate has a molecular weight of 524.93 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrazol-1-ylphenyl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate is sourced from PubChem (CID 90787425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).