3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoic acid

C20H14F5N3O4 — CID 90093587

IUPAC3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc(=O)n(-c2ccccc2F)[nH]1)c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C20H14F5N3O4/c21-10-5-6-12(20(23,24)25)11(7-10)14(9-18(30)31)26-19(32)15-8-17(29)28(27-15)16-4-2-1-3-13(16)22/h1-8,14,27H,9H2,(H,26,32)(H,30,31)
InChIKeyNWXBGXJBUATNCK-UHFFFAOYSA-N
MW455.34 g/mol
LogP3.41
Rot. Bonds6

About 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoic acid

3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 90093587) has the molecular formula C20H14F5N3O4 and a molecular weight of 455.34 g/mol. Its IUPAC name is 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID90093587
Molecular FormulaC20H14F5N3O4
Molecular Weight455.34 g/mol
Exact Mass455.09
IUPAC Name3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc(=O)n(-c2ccccc2F)[nH]1)c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C20H14F5N3O4/c21-10-5-6-12(20(23,24)25)11(7-10)14(9-18(30)31)26-19(32)15-8-17(29)28(27-15)16-4-2-1-3-13(16)22/h1-8,14,27H,9H2,(H,26,32)(H,30,31)
InChIKeyNWXBGXJBUATNCK-UHFFFAOYSA-N
XLogP3.41
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-fluorophenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093506
3-(2-fluoro-4-methylphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093876
3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid
CID 90093933
3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(3-fluoro-2-methylphenyl)propanoic acid
CID 90093576
3-(2-fluoro-5-methoxyphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093885
3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 144600195
(3S)-3-(3-chlorophenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90094080
3-(4-fluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 90094203
(3S)-3-(4-chlorophenyl)-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093606
(3S)-3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,6-difluorophenyl)propanoic acid
CID 90093255
3-(4-fluoro-2-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 90093952
3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(4-pyridin-2-ylphenyl)propanoic acid
CID 90094060

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoic acid (CID 90093587) is 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoic acid is O=C(O)CC(NC(=O)c1cc(=O)n(-c2ccccc2F)[nH]1)c1cc(F)ccc1C(F)(F)F.
What is the InChIKey of 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is NWXBGXJBUATNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F5N3O4/c21-10-5-6-12(20(23,24)25)11(7-10)14(9-18(30)31)26-19(32)15-8-17(29)28(27-15)16-4-2-1-3-13(16)22/h1-8,14,27H,9H2,(H,26,32)(H,30,31).
What are the key properties of 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoic acid?
3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 455.34 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 90093587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).