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

C25H19F2N3O4 — CID 90094243

IUPAC3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc(=O)n(-c2ccc(F)cc2)[nH]1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H19F2N3O4/c26-18-7-5-16(6-8-18)15-1-3-17(4-2-15)21(14-24(32)33)28-25(34)22-13-23(31)30(29-22)20-11-9-19(27)10-12-20/h1-13,21,29H,14H2,(H,28,34)(H,32,33)
InChIKeyMLGSJNQZFDYYTA-UHFFFAOYSA-N
MW463.44 g/mol
LogP4.06
Rot. Bonds7

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

3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid (PubChem CID 90094243) has the molecular formula C25H19F2N3O4 and a molecular weight of 463.44 g/mol. Its IUPAC name is 3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid
PubChem CID90094243
Molecular FormulaC25H19F2N3O4
Molecular Weight463.44 g/mol
Exact Mass463.13
IUPAC Name3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc(=O)n(-c2ccc(F)cc2)[nH]1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H19F2N3O4/c26-18-7-5-16(6-8-18)15-1-3-17(4-2-15)21(14-24(32)33)28-25(34)22-13-23(31)30(29-22)20-11-9-19(27)10-12-20/h1-13,21,29H,14H2,(H,28,34)(H,32,33)
InChIKeyMLGSJNQZFDYYTA-UHFFFAOYSA-N
XLogP4.06
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 90093914
3-(3,5-difluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 90093608
(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
(3S)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71449892
(3S)-3-(4-chlorophenyl)-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093606
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-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-phenoxyphenyl)propanoic acid
CID 71449893
(3S)-3-(2,3-dichlorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093953
3-(3-chloro-2-fluorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093684

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid?
The IUPAC name of 3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid (CID 90094243) is 3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid?
The canonical SMILES for 3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid is O=C(O)CC(NC(=O)c1cc(=O)n(-c2ccc(F)cc2)[nH]1)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of 3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid?
The InChIKey is MLGSJNQZFDYYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O4/c26-18-7-5-16(6-8-18)15-1-3-17(4-2-15)21(14-24(32)33)28-25(34)22-13-23(31)30(29-22)20-11-9-19(27)10-12-20/h1-13,21,29H,14H2,(H,28,34)(H,32,33).
What are the key properties of 3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid?
3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid has a molecular weight of 463.44 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid is sourced from PubChem (CID 90094243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).