[(2-chlorophenyl)methylideneamino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate

C18H11ClF3N3O2 — CID 2807991

IUPAC[(2-chlorophenyl)methylideneamino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESO=C(ON=Cc1ccccc1Cl)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C18H11ClF3N3O2/c19-15-9-5-4-6-12(15)10-24-27-17(26)14-11-23-25(16(14)18(20,21)22)13-7-2-1-3-8-13/h1-11H
InChIKeyGWEILEJZICKOPQ-UHFFFAOYSA-N
MW393.75 g/mol
LogP4.74
Rot. Bonds4

About [(2-chlorophenyl)methylideneamino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate

[(2-chlorophenyl)methylideneamino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 2807991) has the molecular formula C18H11ClF3N3O2 and a molecular weight of 393.75 g/mol. Its IUPAC name is [(2-chlorophenyl)methylideneamino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2-chlorophenyl)methylideneamino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID2807991
Molecular FormulaC18H11ClF3N3O2
Molecular Weight393.75 g/mol
Exact Mass393.05
IUPAC Name[(2-chlorophenyl)methylideneamino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESO=C(ON=Cc1ccccc1Cl)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C18H11ClF3N3O2/c19-15-9-5-4-6-12(15)10-24-27-17(26)14-11-23-25(16(14)18(20,21)22)13-7-2-1-3-8-13/h1-11H
InChIKeyGWEILEJZICKOPQ-UHFFFAOYSA-N
XLogP4.74
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.75
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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-chlorophenyl)methylideneamino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of [(2-chlorophenyl)methylideneamino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 2807991) is [(2-chlorophenyl)methylideneamino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for [(2-chlorophenyl)methylideneamino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for [(2-chlorophenyl)methylideneamino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate is O=C(ON=Cc1ccccc1Cl)c1cnn(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of [(2-chlorophenyl)methylideneamino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is GWEILEJZICKOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N3O2/c19-15-9-5-4-6-12(15)10-24-27-17(26)14-11-23-25(16(14)18(20,21)22)13-7-2-1-3-8-13/h1-11H.
What are the key properties of [(2-chlorophenyl)methylideneamino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
[(2-chlorophenyl)methylideneamino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 393.75 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)methylideneamino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 2807991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).