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

C24H20N4O4 — CID 90093286

IUPAC3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc(=O)n(-c2ccccc2)[nH]1)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C24H20N4O4/c29-22-14-21(27-28(22)18-6-2-1-3-7-18)24(32)26-20(15-23(30)31)17-11-9-16(10-12-17)19-8-4-5-13-25-19/h1-14,20,27H,15H2,(H,26,32)(H,30,31)
InChIKeyQVHAGDPUHKDIEG-UHFFFAOYSA-N
MW428.45 g/mol
LogP3.17
Rot. Bonds7

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

3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid (PubChem CID 90093286) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is 3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid
PubChem CID90093286
Molecular FormulaC24H20N4O4
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC Name3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc(=O)n(-c2ccccc2)[nH]1)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C24H20N4O4/c29-22-14-21(27-28(22)18-6-2-1-3-7-18)24(32)26-20(15-23(30)31)17-11-9-16(10-12-17)19-8-4-5-13-25-19/h1-14,20,27H,15H2,(H,26,32)(H,30,31)
InChIKeyQVHAGDPUHKDIEG-UHFFFAOYSA-N
XLogP3.17
TPSA117.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(3-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(4-pyridin-2-ylphenyl)propanoic acid
CID 90093783
3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(4-pyridin-2-ylphenyl)propanoic acid
CID 90094060
3-(4-fluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 90094203
3-[(3-oxo-2-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 90093719
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-phenoxyphenyl)propanoic acid
CID 71449893
3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid
CID 90094243
3-(3,5-difluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 90093608
3-(3-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 90093939
3-(2-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 78071828
(3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid
CID 90094026
(3S)-3-(3-chlorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90094443

Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid?
The IUPAC name of 3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid (CID 90093286) is 3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid.
What is the SMILES notation for 3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid?
The canonical SMILES for 3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid is O=C(O)CC(NC(=O)c1cc(=O)n(-c2ccccc2)[nH]1)c1ccc(-c2ccccn2)cc1.
What is the InChIKey of 3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid?
The InChIKey is QVHAGDPUHKDIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4/c29-22-14-21(27-28(22)18-6-2-1-3-7-18)24(32)26-20(15-23(30)31)17-11-9-16(10-12-17)19-8-4-5-13-25-19/h1-14,20,27H,15H2,(H,26,32)(H,30,31).
What are the key properties of 3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid?
3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid has a molecular weight of 428.45 g/mol, XLogP of 3.17, 7 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-pyridin-2-ylphenyl)propanoic acid is sourced from PubChem (CID 90093286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).