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

C18H13F4N3O3 — CID 117076487

IUPAC4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1ccc(-c2cn[nH]c2-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H12FN3O.C2HF3O2/c17-13-7-5-11(6-8-13)15-14(9-19-20-15)10-1-3-12(4-2-10)16(18)21;3-2(4,5)1(6)7/h1-9H,(H2,18,21)(H,19,20);(H,6,7)
InChIKeyBCBUAVCUFXGDQK-UHFFFAOYSA-N
MW395.31 g/mol
LogP3.62
Rot. Bonds3

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

4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 117076487) has the molecular formula C18H13F4N3O3 and a molecular weight of 395.31 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID117076487
Molecular FormulaC18H13F4N3O3
Molecular Weight395.31 g/mol
Exact Mass395.09
IUPAC Name4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1ccc(-c2cn[nH]c2-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H12FN3O.C2HF3O2/c17-13-7-5-11(6-8-13)15-14(9-19-20-15)10-1-3-12(4-2-10)16(18)21;3-2(4,5)1(6)7/h1-9H,(H2,18,21)(H,19,20);(H,6,7)
InChIKeyBCBUAVCUFXGDQK-UHFFFAOYSA-N
XLogP3.62
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid
CID 117076491
N-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 117076489
4-[5-(4-sulfamoylphenyl)-1H-pyrazol-4-yl]benzoic acid
CID 19355278
ethane;4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine
CID 143047131
chloromethane;4-fluorobenzamide
CID 158476805
N-[4-(5-amino-1H-pyrazol-4-yl)phenyl]-2-(4-fluorophenyl)-2-hydroxyacetamide;2,2,2-trifluoroacetic acid
CID 117075799
3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]propanoic acid
CID 39096208
4-(5-phenyl-1H-pyrazol-4-yl)aniline
CID 39222207
4-fluoro-3-(4-fluorophenyl)benzamide
CID 46312266
[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-pyridinyl]methanol
CID 71710905
copper;bis(4-fluorobenzoate);4-fluorobenzoic acid;bis(pyridine-4-carboxamide)
CID 139081538
2-fluoro-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine
CID 22037455

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]benzamide;2,2,2-trifluoroacetic acid (CID 117076487) is 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]benzamide;2,2,2-trifluoroacetic acid is NC(=O)c1ccc(-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]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is BCBUAVCUFXGDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O.C2HF3O2/c17-13-7-5-11(6-8-13)15-14(9-19-20-15)10-1-3-12(4-2-10)16(18)21;3-2(4,5)1(6)7/h1-9H,(H2,18,21)(H,19,20);(H,6,7).
What are the key properties of 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]benzamide;2,2,2-trifluoroacetic acid?
4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 395.31 g/mol, XLogP of 3.62, 3 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]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).