(4Z)-5-chloro-1-(4-fluorophenyl)-N-hydroxy-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride

C11H5Cl2F4N3O — CID 139231085

IUPAC(4Z)-5-chloro-1-(4-fluorophenyl)-N-hydroxy-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride
SMILESO/N=C(\Cl)c1c(C(F)(F)F)nn(-c2ccc(F)cc2)c1Cl
InChIInChI=1S/C11H5Cl2F4N3O/c12-9(19-21)7-8(11(15,16)17)18-20(10(7)13)6-3-1-5(14)2-4-6/h1-4,21H/b19-9-
InChIKeyCFDGFCADPFACPG-OCKHKDLRSA-N
MW342.08 g/mol
LogP4.06
Rot. Bonds2

About (4Z)-5-chloro-1-(4-fluorophenyl)-N-hydroxy-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride

(4Z)-5-chloro-1-(4-fluorophenyl)-N-hydroxy-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride (PubChem CID 139231085) has the molecular formula C11H5Cl2F4N3O and a molecular weight of 342.08 g/mol. Its IUPAC name is (4Z)-5-chloro-1-(4-fluorophenyl)-N-hydroxy-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride.

Molecular Properties

Compound Name(4Z)-5-chloro-1-(4-fluorophenyl)-N-hydroxy-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride
PubChem CID139231085
Molecular FormulaC11H5Cl2F4N3O
Molecular Weight342.08 g/mol
Exact Mass340.97
IUPAC Name(4Z)-5-chloro-1-(4-fluorophenyl)-N-hydroxy-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride
SMILESO/N=C(\Cl)c1c(C(F)(F)F)nn(-c2ccc(F)cc2)c1Cl
InChIInChI=1S/C11H5Cl2F4N3O/c12-9(19-21)7-8(11(15,16)17)18-20(10(7)13)6-3-1-5(14)2-4-6/h1-4,21H/b19-9-
InChIKeyCFDGFCADPFACPG-OCKHKDLRSA-N
XLogP4.06
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.08
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (4Z)-5-chloro-1-(4-fluorophenyl)-N-hydroxy-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride?
The IUPAC name of (4Z)-5-chloro-1-(4-fluorophenyl)-N-hydroxy-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride (CID 139231085) is (4Z)-5-chloro-1-(4-fluorophenyl)-N-hydroxy-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride.
What is the SMILES notation for (4Z)-5-chloro-1-(4-fluorophenyl)-N-hydroxy-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride?
The canonical SMILES for (4Z)-5-chloro-1-(4-fluorophenyl)-N-hydroxy-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride is O/N=C(\Cl)c1c(C(F)(F)F)nn(-c2ccc(F)cc2)c1Cl.
What is the InChIKey of (4Z)-5-chloro-1-(4-fluorophenyl)-N-hydroxy-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride?
The InChIKey is CFDGFCADPFACPG-OCKHKDLRSA-N. The full InChI is InChI=1S/C11H5Cl2F4N3O/c12-9(19-21)7-8(11(15,16)17)18-20(10(7)13)6-3-1-5(14)2-4-6/h1-4,21H/b19-9-.
What are the key properties of (4Z)-5-chloro-1-(4-fluorophenyl)-N-hydroxy-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride?
(4Z)-5-chloro-1-(4-fluorophenyl)-N-hydroxy-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride has a molecular weight of 342.08 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-chloro-1-(4-fluorophenyl)-N-hydroxy-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride is sourced from PubChem (CID 139231085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).