(3-chlorophenyl)methylazanide;1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid

C18H12Cl3F3N3O2- — CID 157403272

IUPAC(3-chlorophenyl)methylazanide;1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)nn1-c1cc(Cl)ccc1Cl.[NH-]Cc1cccc(Cl)c1
InChIInChI=1S/C11H5Cl2F3N2O2.C7H7ClN/c12-5-1-2-6(13)7(3-5)18-8(10(19)20)4-9(17-18)11(14,15)16;8-7-3-1-2-6(4-7)5-9/h1-4H,(H,19,20);1-4,9H,5H2/q;-1
InChIKeyBNKPGRSONNQOAE-UHFFFAOYSA-N
MW465.67 g/mol
LogP6.79
Rot. Bonds3

About (3-chlorophenyl)methylazanide;1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid

(3-chlorophenyl)methylazanide;1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 157403272) has the molecular formula C18H12Cl3F3N3O2- and a molecular weight of 465.67 g/mol. Its IUPAC name is (3-chlorophenyl)methylazanide;1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name(3-chlorophenyl)methylazanide;1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID157403272
Molecular FormulaC18H12Cl3F3N3O2-
Molecular Weight465.67 g/mol
Exact Mass464.00
IUPAC Name(3-chlorophenyl)methylazanide;1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)nn1-c1cc(Cl)ccc1Cl.[NH-]Cc1cccc(Cl)c1
InChIInChI=1S/C11H5Cl2F3N2O2.C7H7ClN/c12-5-1-2-6(13)7(3-5)18-8(10(19)20)4-9(17-18)11(14,15)16;8-7-3-1-2-6(4-7)5-9/h1-4H,(H,19,20);1-4,9H,5H2/q;-1
InChIKeyBNKPGRSONNQOAE-UHFFFAOYSA-N
XLogP6.79
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.67
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methylazanide;1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of (3-chlorophenyl)methylazanide;1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 157403272) is (3-chlorophenyl)methylazanide;1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for (3-chlorophenyl)methylazanide;1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for (3-chlorophenyl)methylazanide;1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid is O=C(O)c1cc(C(F)(F)F)nn1-c1cc(Cl)ccc1Cl.[NH-]Cc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)methylazanide;1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is BNKPGRSONNQOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2F3N2O2.C7H7ClN/c12-5-1-2-6(13)7(3-5)18-8(10(19)20)4-9(17-18)11(14,15)16;8-7-3-1-2-6(4-7)5-9/h1-4H,(H,19,20);1-4,9H,5H2/q;-1.
What are the key properties of (3-chlorophenyl)methylazanide;1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
(3-chlorophenyl)methylazanide;1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 465.67 g/mol, XLogP of 6.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methylazanide;1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 157403272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).