[3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]boronic acid

C17H12BClF3N3O3 — CID 58866199

IUPAC[3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]boronic acid
SMILESO=C(Nc1cccc(B(O)O)c1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C17H12BClF3N3O3/c19-11-4-6-13(7-5-11)25-15(17(20,21)22)14(9-23-25)16(26)24-12-3-1-2-10(8-12)18(27)28/h1-9,27-28H,(H,24,26)
InChIKeyZGBUQGAHGHBZSN-UHFFFAOYSA-N
MW409.56 g/mol
LogP2.48
Rot. Bonds4

About [3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]boronic acid

[3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]boronic acid (PubChem CID 58866199) has the molecular formula C17H12BClF3N3O3 and a molecular weight of 409.56 g/mol. Its IUPAC name is [3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]boronic acid
PubChem CID58866199
Molecular FormulaC17H12BClF3N3O3
Molecular Weight409.56 g/mol
Exact Mass409.06
IUPAC Name[3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]boronic acid
SMILESO=C(Nc1cccc(B(O)O)c1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C17H12BClF3N3O3/c19-11-4-6-13(7-5-11)25-15(17(20,21)22)14(9-23-25)16(26)24-12-3-1-2-10(8-12)18(27)28/h1-9,27-28H,(H,24,26)
InChIKeyZGBUQGAHGHBZSN-UHFFFAOYSA-N
XLogP2.48
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-N-(3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18228961
N-(3-acetamidophenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18270790
N-[3-(carbamoylamino)phenyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91135448
1-(4-chlorophenyl)-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46827913
1-(4-chlorophenyl)-N-(3-methylsulfinylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91529607
1-(4-chlorophenyl)-N-(3-pyridin-3-ylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91501309
N-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2807979
1-(4-chlorophenyl)-N-[3-(cyclopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46691330
1-(4-chlorophenyl)-N-[3-(cyclopropylsulfamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 58866198
N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 90776192
N-(3-chlorophenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2808385
N-[3-(carbamoylamino)phenyl]-1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 33439470

Frequently Asked Questions

What is the IUPAC name of [3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]boronic acid?
The IUPAC name of [3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]boronic acid (CID 58866199) is [3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]boronic acid.
What is the SMILES notation for [3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]boronic acid?
The canonical SMILES for [3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]boronic acid is O=C(Nc1cccc(B(O)O)c1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of [3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]boronic acid?
The InChIKey is ZGBUQGAHGHBZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BClF3N3O3/c19-11-4-6-13(7-5-11)25-15(17(20,21)22)14(9-23-25)16(26)24-12-3-1-2-10(8-12)18(27)28/h1-9,27-28H,(H,24,26).
What are the key properties of [3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]boronic acid?
[3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]boronic acid has a molecular weight of 409.56 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]boronic acid is sourced from PubChem (CID 58866199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).