3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid

C20H14F3N3O6 — CID 144600195

IUPAC3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc(=O)n(-c2ccccc2F)[nH]1)c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C20H14F3N3O6/c21-11-5-1-2-6-14(11)26-16(27)8-13(25-26)19(30)24-12(9-17(28)29)10-4-3-7-15-18(10)32-20(22,23)31-15/h1-8,12,25H,9H2,(H,24,30)(H,28,29)
InChIKeyFDQRETORQWZYKH-UHFFFAOYSA-N
MW449.34 g/mol
LogP2.57
Rot. Bonds6

About 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid

3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid (PubChem CID 144600195) has the molecular formula C20H14F3N3O6 and a molecular weight of 449.34 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
PubChem CID144600195
Molecular FormulaC20H14F3N3O6
Molecular Weight449.34 g/mol
Exact Mass449.08
IUPAC Name3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc(=O)n(-c2ccccc2F)[nH]1)c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C20H14F3N3O6/c21-11-5-1-2-6-14(11)26-16(27)8-13(25-26)19(30)24-12(9-17(28)29)10-4-3-7-15-18(10)32-20(22,23)31-15/h1-8,12,25H,9H2,(H,24,30)(H,28,29)
InChIKeyFDQRETORQWZYKH-UHFFFAOYSA-N
XLogP2.57
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 90093587
3-(2-fluoro-4-methylphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093876
(3S)-3-(3-chlorophenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90094080
3-(2-fluoro-5-methoxyphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093885
3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(3-fluoro-2-methylphenyl)propanoic acid
CID 90093576
(3S)-3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,6-difluorophenyl)propanoic acid
CID 90093255
ethyl 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoate
CID 71257893
3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(4-pyridin-2-ylphenyl)propanoic acid
CID 90094060
(3S)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71449892
3-(4-fluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 90094203
3-(2-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 78071828

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid (CID 144600195) is 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid is O=C(O)CC(NC(=O)c1cc(=O)n(-c2ccccc2F)[nH]1)c1cccc2c1OC(F)(F)O2.
What is the InChIKey of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid?
The InChIKey is FDQRETORQWZYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O6/c21-11-5-1-2-6-14(11)26-16(27)8-13(25-26)19(30)24-12(9-17(28)29)10-4-3-7-15-18(10)32-20(22,23)31-15/h1-8,12,25H,9H2,(H,24,30)(H,28,29).
What are the key properties of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid?
3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid has a molecular weight of 449.34 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 144600195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).