3-(3-chloro-2-fluorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid

C19H14ClF2N3O4 — CID 90093684

IUPAC3-(3-chloro-2-fluorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc(=O)n(-c2ccc(F)cc2)[nH]1)c1cccc(Cl)c1F
InChIInChI=1S/C19H14ClF2N3O4/c20-13-3-1-2-12(18(13)22)14(9-17(27)28)23-19(29)15-8-16(26)25(24-15)11-6-4-10(21)5-7-11/h1-8,14,24H,9H2,(H,23,29)(H,27,28)
InChIKeyXUJURZJZLDEVOX-UHFFFAOYSA-N
MW421.79 g/mol
LogP3.04
Rot. Bonds6

About 3-(3-chloro-2-fluorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid

3-(3-chloro-2-fluorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid (PubChem CID 90093684) has the molecular formula C19H14ClF2N3O4 and a molecular weight of 421.79 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(3-chloro-2-fluorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
PubChem CID90093684
Molecular FormulaC19H14ClF2N3O4
Molecular Weight421.79 g/mol
Exact Mass421.06
IUPAC Name3-(3-chloro-2-fluorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc(=O)n(-c2ccc(F)cc2)[nH]1)c1cccc(Cl)c1F
InChIInChI=1S/C19H14ClF2N3O4/c20-13-3-1-2-12(18(13)22)14(9-17(27)28)23-19(29)15-8-16(26)25(24-15)11-6-4-10(21)5-7-11/h1-8,14,24H,9H2,(H,23,29)(H,27,28)
InChIKeyXUJURZJZLDEVOX-UHFFFAOYSA-N
XLogP3.04
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.79
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(3-chloro-2-fluorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid (CID 90093684) is 3-(3-chloro-2-fluorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(3-chloro-2-fluorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(3-chloro-2-fluorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid is O=C(O)CC(NC(=O)c1cc(=O)n(-c2ccc(F)cc2)[nH]1)c1cccc(Cl)c1F.
What is the InChIKey of 3-(3-chloro-2-fluorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid?
The InChIKey is XUJURZJZLDEVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N3O4/c20-13-3-1-2-12(18(13)22)14(9-17(27)28)23-19(29)15-8-16(26)25(24-15)11-6-4-10(21)5-7-11/h1-8,14,24H,9H2,(H,23,29)(H,27,28).
What are the key properties of 3-(3-chloro-2-fluorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid?
3-(3-chloro-2-fluorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid has a molecular weight of 421.79 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 90093684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).