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

C25H19F2N3O4 — CID 71462414

IUPAC3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc(=O)n(-c2ccccc2F)[nH]1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H19F2N3O4/c26-18-11-9-16(10-12-18)15-5-7-17(8-6-15)20(14-24(32)33)28-25(34)21-13-23(31)30(29-21)22-4-2-1-3-19(22)27/h1-13,20,29H,14H2,(H,28,34)(H,32,33)
InChIKeyHPTZVPGJYCYQTK-UHFFFAOYSA-N
MW463.44 g/mol
LogP4.06
Rot. Bonds7

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

3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid (PubChem CID 71462414) has the molecular formula C25H19F2N3O4 and a molecular weight of 463.44 g/mol. Its IUPAC name is 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid
PubChem CID71462414
Molecular FormulaC25H19F2N3O4
Molecular Weight463.44 g/mol
Exact Mass463.13
IUPAC Name3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc(=O)n(-c2ccccc2F)[nH]1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H19F2N3O4/c26-18-11-9-16(10-12-18)15-5-7-17(8-6-15)20(14-24(32)33)28-25(34)21-13-23(31)30(29-21)22-4-2-1-3-19(22)27/h1-13,20,29H,14H2,(H,28,34)(H,32,33)
InChIKeyHPTZVPGJYCYQTK-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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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid?
The IUPAC name of 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid (CID 71462414) is 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid?
The canonical SMILES for 3-[[2-(2-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(-c2ccccc2F)[nH]1)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid?
The InChIKey is HPTZVPGJYCYQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O4/c26-18-11-9-16(10-12-18)15-5-7-17(8-6-15)20(14-24(32)33)28-25(34)21-13-23(31)30(29-21)22-4-2-1-3-19(22)27/h1-13,20,29H,14H2,(H,28,34)(H,32,33).
What are the key properties of 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid?
3-[[2-(2-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-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid is sourced from PubChem (CID 71462414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).