2-[[3-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1-phenylpyrazol-5-yl]amino]benzoic acid

C19H12ClF6N3O2 — CID 101342304

IUPAC2-[[3-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1-phenylpyrazol-5-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1cc(C(F)(F)C(F)(F)C(F)(F)Cl)nn1-c1ccccc1
InChIInChI=1S/C19H12ClF6N3O2/c20-19(25,26)18(23,24)17(21,22)14-10-15(29(28-14)11-6-2-1-3-7-11)27-13-9-5-4-8-12(13)16(30)31/h1-10,27H,(H,30,31)
InChIKeyORWPNMIVSKYCQH-UHFFFAOYSA-N
MW463.77 g/mol
LogP5.87
Rot. Bonds7

About 2-[[3-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1-phenylpyrazol-5-yl]amino]benzoic acid

2-[[3-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1-phenylpyrazol-5-yl]amino]benzoic acid (PubChem CID 101342304) has the molecular formula C19H12ClF6N3O2 and a molecular weight of 463.77 g/mol. Its IUPAC name is 2-[[3-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1-phenylpyrazol-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1-phenylpyrazol-5-yl]amino]benzoic acid
PubChem CID101342304
Molecular FormulaC19H12ClF6N3O2
Molecular Weight463.77 g/mol
Exact Mass463.05
IUPAC Name2-[[3-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1-phenylpyrazol-5-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1cc(C(F)(F)C(F)(F)C(F)(F)Cl)nn1-c1ccccc1
InChIInChI=1S/C19H12ClF6N3O2/c20-19(25,26)18(23,24)17(21,22)14-10-15(29(28-14)11-6-2-1-3-7-11)27-13-9-5-4-8-12(13)16(30)31/h1-10,27H,(H,30,31)
InChIKeyORWPNMIVSKYCQH-UHFFFAOYSA-N
XLogP5.87
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.77
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1-phenylpyrazol-5-yl]amino]benzoic acid?
The IUPAC name of 2-[[3-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1-phenylpyrazol-5-yl]amino]benzoic acid (CID 101342304) is 2-[[3-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1-phenylpyrazol-5-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1-phenylpyrazol-5-yl]amino]benzoic acid?
The canonical SMILES for 2-[[3-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1-phenylpyrazol-5-yl]amino]benzoic acid is O=C(O)c1ccccc1Nc1cc(C(F)(F)C(F)(F)C(F)(F)Cl)nn1-c1ccccc1.
What is the InChIKey of 2-[[3-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1-phenylpyrazol-5-yl]amino]benzoic acid?
The InChIKey is ORWPNMIVSKYCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF6N3O2/c20-19(25,26)18(23,24)17(21,22)14-10-15(29(28-14)11-6-2-1-3-7-11)27-13-9-5-4-8-12(13)16(30)31/h1-10,27H,(H,30,31).
What are the key properties of 2-[[3-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1-phenylpyrazol-5-yl]amino]benzoic acid?
2-[[3-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1-phenylpyrazol-5-yl]amino]benzoic acid has a molecular weight of 463.77 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1-phenylpyrazol-5-yl]amino]benzoic acid is sourced from PubChem (CID 101342304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).