3-(2,5-dichlorophenyl)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid

C19H14Cl2FN3O4 — CID 90093503

IUPAC3-(2,5-dichlorophenyl)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc(=O)n(-c2cccc(F)c2)[nH]1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C19H14Cl2FN3O4/c20-10-4-5-14(21)13(6-10)15(9-18(27)28)23-19(29)16-8-17(26)25(24-16)12-3-1-2-11(22)7-12/h1-8,15,24H,9H2,(H,23,29)(H,27,28)
InChIKeyGDBUHAQDEIFOOL-UHFFFAOYSA-N
MW438.24 g/mol
LogP3.56
Rot. Bonds6

About 3-(2,5-dichlorophenyl)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid

3-(2,5-dichlorophenyl)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid (PubChem CID 90093503) has the molecular formula C19H14Cl2FN3O4 and a molecular weight of 438.24 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(2,5-dichlorophenyl)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
PubChem CID90093503
Molecular FormulaC19H14Cl2FN3O4
Molecular Weight438.24 g/mol
Exact Mass437.03
IUPAC Name3-(2,5-dichlorophenyl)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc(=O)n(-c2cccc(F)c2)[nH]1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C19H14Cl2FN3O4/c20-10-4-5-14(21)13(6-10)15(9-18(27)28)23-19(29)16-8-17(26)25(24-16)12-3-1-2-11(22)7-12/h1-8,15,24H,9H2,(H,23,29)(H,27,28)
InChIKeyGDBUHAQDEIFOOL-UHFFFAOYSA-N
XLogP3.56
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.24
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorophenyl)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(2,5-dichlorophenyl)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid (CID 90093503) is 3-(2,5-dichlorophenyl)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(2,5-dichlorophenyl)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(2,5-dichlorophenyl)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid is O=C(O)CC(NC(=O)c1cc(=O)n(-c2cccc(F)c2)[nH]1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 3-(2,5-dichlorophenyl)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid?
The InChIKey is GDBUHAQDEIFOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2FN3O4/c20-10-4-5-14(21)13(6-10)15(9-18(27)28)23-19(29)16-8-17(26)25(24-16)12-3-1-2-11(22)7-12/h1-8,15,24H,9H2,(H,23,29)(H,27,28).
What are the key properties of 3-(2,5-dichlorophenyl)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid?
3-(2,5-dichlorophenyl)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid has a molecular weight of 438.24 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorophenyl)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 90093503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).