4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid

C17H13F4N3O2 — CID 117076491

IUPAC4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid
SMILESNc1ccc(-c2cn[nH]c2-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H12FN3.C2HF3O2/c16-12-5-1-11(2-6-12)15-14(9-18-19-15)10-3-7-13(17)8-4-10;3-2(4,5)1(6)7/h1-9H,17H2,(H,18,19);(H,6,7)
InChIKeyFJQZAEXQPHUQAN-UHFFFAOYSA-N
MW367.30 g/mol
LogP4.10
Rot. Bonds2

About 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid

4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid (PubChem CID 117076491) has the molecular formula C17H13F4N3O2 and a molecular weight of 367.30 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid
PubChem CID117076491
Molecular FormulaC17H13F4N3O2
Molecular Weight367.30 g/mol
Exact Mass367.09
IUPAC Name4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid
SMILESNc1ccc(-c2cn[nH]c2-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H12FN3.C2HF3O2/c16-12-5-1-11(2-6-12)15-14(9-18-19-15)10-3-7-13(17)8-4-10;3-2(4,5)1(6)7/h1-9H,17H2,(H,18,19);(H,6,7)
InChIKeyFJQZAEXQPHUQAN-UHFFFAOYSA-N
XLogP4.10
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.30
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]benzamide;2,2,2-trifluoroacetic acid
CID 117076487
N-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 117076489
4-(5-phenyl-1H-pyrazol-4-yl)aniline
CID 39222207
4-[4-(4-aminophenyl)-1H-pyrazol-5-yl]benzenesulfonamide
CID 19355772
ethane;4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine
CID 143047131
N-[4-(5-amino-1H-pyrazol-4-yl)phenyl]-2-(4-fluorophenyl)-2-hydroxyacetamide;2,2,2-trifluoroacetic acid
CID 117075799
4-[5-(4-sulfamoylphenyl)-1H-pyrazol-4-yl]benzoic acid
CID 19355278
3-[4-(4-aminophenyl)-1H-pyrazol-5-yl]aniline
CID 73335185
3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]propanoic acid
CID 39096208
[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-pyridinyl]methanol
CID 71710905
2-fluoro-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine
CID 22037455
2-(4-fluorophenyl)-4-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]pyridine
CID 141095132

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid (CID 117076491) is 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid is Nc1ccc(-c2cn[nH]c2-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid?
The InChIKey is FJQZAEXQPHUQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3.C2HF3O2/c16-12-5-1-11(2-6-12)15-14(9-18-19-15)10-3-7-13(17)8-4-10;3-2(4,5)1(6)7/h1-9H,17H2,(H,18,19);(H,6,7).
What are the key properties of 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid?
4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid has a molecular weight of 367.30 g/mol, XLogP of 4.10, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).