4-chloro-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid

C17H11ClF3N3O2 — CID 101342305

IUPAC4-chloro-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1Nc1cc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C17H11ClF3N3O2/c18-10-6-7-12(16(25)26)13(8-10)22-15-9-14(17(19,20)21)23-24(15)11-4-2-1-3-5-11/h1-9,22H,(H,25,26)
InChIKeyWNXLRHGXDBSFTC-UHFFFAOYSA-N
MW381.74 g/mol
LogP4.99
Rot. Bonds4

About 4-chloro-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid

4-chloro-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid (PubChem CID 101342305) has the molecular formula C17H11ClF3N3O2 and a molecular weight of 381.74 g/mol. Its IUPAC name is 4-chloro-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid
PubChem CID101342305
Molecular FormulaC17H11ClF3N3O2
Molecular Weight381.74 g/mol
Exact Mass381.05
IUPAC Name4-chloro-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1Nc1cc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C17H11ClF3N3O2/c18-10-6-7-12(16(25)26)13(8-10)22-15-9-14(17(19,20)21)23-24(15)11-4-2-1-3-5-11/h1-9,22H,(H,25,26)
InChIKeyWNXLRHGXDBSFTC-UHFFFAOYSA-N
XLogP4.99
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.74
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid (CID 101342305) is 4-chloro-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid is O=C(O)c1ccc(Cl)cc1Nc1cc(C(F)(F)F)nn1-c1ccccc1.
What is the InChIKey of 4-chloro-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid?
The InChIKey is WNXLRHGXDBSFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N3O2/c18-10-6-7-12(16(25)26)13(8-10)22-15-9-14(17(19,20)21)23-24(15)11-4-2-1-3-5-11/h1-9,22H,(H,25,26).
What are the key properties of 4-chloro-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid?
4-chloro-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid has a molecular weight of 381.74 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid is sourced from PubChem (CID 101342305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).