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

C25H21N3O5 — CID 71449893

IUPAC3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-phenoxyphenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc(=O)n(-c2ccccc2)[nH]1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H21N3O5/c29-23-15-22(27-28(23)18-7-3-1-4-8-18)25(32)26-21(16-24(30)31)17-11-13-20(14-12-17)33-19-9-5-2-6-10-19/h1-15,21,27H,16H2,(H,26,32)(H,30,31)
InChIKeyWCERXIPSPJLCLF-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.90
Rot. Bonds8

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

3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-phenoxyphenyl)propanoic acid (PubChem CID 71449893) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is 3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-phenoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-phenoxyphenyl)propanoic acid
PubChem CID71449893
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-phenoxyphenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc(=O)n(-c2ccccc2)[nH]1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H21N3O5/c29-23-15-22(27-28(23)18-7-3-1-4-8-18)25(32)26-21(16-24(30)31)17-11-13-20(14-12-17)33-19-9-5-2-6-10-19/h1-15,21,27H,16H2,(H,26,32)(H,30,31)
InChIKeyWCERXIPSPJLCLF-UHFFFAOYSA-N
XLogP3.90
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 90094203
3-(3-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 90093939
3-(3,5-difluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 90093608
3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 90093914
3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid
CID 90093286
3-[(3-oxo-2-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 90093719
3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid
CID 90094243
3-(2-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 78071828
3-[3-(4-chlorophenoxy)phenyl]-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 144600215
(3S)-3-(3-chlorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90094443
(3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 90094168
3-[[2-(3-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(4-pyridin-2-ylphenyl)propanoic acid
CID 90093783

Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-phenoxyphenyl)propanoic acid?
The IUPAC name of 3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-phenoxyphenyl)propanoic acid (CID 71449893) is 3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-phenoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-phenoxyphenyl)propanoic acid?
The canonical SMILES for 3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-phenoxyphenyl)propanoic acid is O=C(O)CC(NC(=O)c1cc(=O)n(-c2ccccc2)[nH]1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-phenoxyphenyl)propanoic acid?
The InChIKey is WCERXIPSPJLCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c29-23-15-22(27-28(23)18-7-3-1-4-8-18)25(32)26-21(16-24(30)31)17-11-13-20(14-12-17)33-19-9-5-2-6-10-19/h1-15,21,27H,16H2,(H,26,32)(H,30,31).
What are the key properties of 3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-phenoxyphenyl)propanoic acid?
3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-phenoxyphenyl)propanoic acid has a molecular weight of 443.46 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-phenoxyphenyl)propanoic acid is sourced from PubChem (CID 71449893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).