3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid

C21H17F4N3O4 — CID 53341321

IUPAC3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
SMILESCOc1cc(C(=O)NC(CC(=O)O)c2ccccc2C(F)(F)F)nn1-c1ccccc1F
InChIInChI=1S/C21H17F4N3O4/c1-32-18-10-16(27-28(18)17-9-5-4-8-14(17)22)20(31)26-15(11-19(29)30)12-6-2-3-7-13(12)21(23,24)25/h2-10,15H,11H2,1H3,(H,26,31)(H,29,30)
InChIKeyZLIMLMWXGXCQEJ-UHFFFAOYSA-N
MW451.38 g/mol
LogP3.98
Rot. Bonds7

About 3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid

3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 53341321) has the molecular formula C21H17F4N3O4 and a molecular weight of 451.38 g/mol. Its IUPAC name is 3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID53341321
Molecular FormulaC21H17F4N3O4
Molecular Weight451.38 g/mol
Exact Mass451.12
IUPAC Name3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
SMILESCOc1cc(C(=O)NC(CC(=O)O)c2ccccc2C(F)(F)F)nn1-c1ccccc1F
InChIInChI=1S/C21H17F4N3O4/c1-32-18-10-16(27-28(18)17-9-5-4-8-14(17)22)20(31)26-15(11-19(29)30)12-6-2-3-7-13(12)21(23,24)25/h2-10,15H,11H2,1H3,(H,26,31)(H,29,30)
InChIKeyZLIMLMWXGXCQEJ-UHFFFAOYSA-N
XLogP3.98
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid (CID 53341321) is 3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid is COc1cc(C(=O)NC(CC(=O)O)c2ccccc2C(F)(F)F)nn1-c1ccccc1F.
What is the InChIKey of 3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is ZLIMLMWXGXCQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O4/c1-32-18-10-16(27-28(18)17-9-5-4-8-14(17)22)20(31)26-15(11-19(29)30)12-6-2-3-7-13(12)21(23,24)25/h2-10,15H,11H2,1H3,(H,26,31)(H,29,30).
What are the key properties of 3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?
3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 451.38 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 53341321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).