3-[3-phenyl-1-[[4-[(5-phenyl-3-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid

C31H27N3O3 — CID 69421747

IUPAC3-[3-phenyl-1-[[4-[(5-phenyl-3-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2ccc(OCc3cncc(-c4ccccc4)c3)cc2)nc1-c1ccccc1
InChIInChI=1S/C31H27N3O3/c35-30(36)16-13-27-21-34(33-31(27)26-9-5-2-6-10-26)20-23-11-14-29(15-12-23)37-22-24-17-28(19-32-18-24)25-7-3-1-4-8-25/h1-12,14-15,17-19,21H,13,16,20,22H2,(H,35,36)
InChIKeyQNGYBTXEZUMGLC-UHFFFAOYSA-N
MW489.58 g/mol
LogP6.26
Rot. Bonds10

About 3-[3-phenyl-1-[[4-[(5-phenyl-3-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid

3-[3-phenyl-1-[[4-[(5-phenyl-3-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid (PubChem CID 69421747) has the molecular formula C31H27N3O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 3-[3-phenyl-1-[[4-[(5-phenyl-3-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-phenyl-1-[[4-[(5-phenyl-3-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid
PubChem CID69421747
Molecular FormulaC31H27N3O3
Molecular Weight489.58 g/mol
Exact Mass489.21
IUPAC Name3-[3-phenyl-1-[[4-[(5-phenyl-3-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2ccc(OCc3cncc(-c4ccccc4)c3)cc2)nc1-c1ccccc1
InChIInChI=1S/C31H27N3O3/c35-30(36)16-13-27-21-34(33-31(27)26-9-5-2-6-10-26)20-23-11-14-29(15-12-23)37-22-24-17-28(19-32-18-24)25-7-3-1-4-8-25/h1-12,14-15,17-19,21H,13,16,20,22H2,(H,35,36)
InChIKeyQNGYBTXEZUMGLC-UHFFFAOYSA-N
XLogP6.26
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-phenyl-1-[[4-[(5-phenyl-3-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-phenyl-1-[[4-[(5-phenyl-3-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[3-phenyl-1-[[4-[(5-phenyl-3-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid (CID 69421747) is 3-[3-phenyl-1-[[4-[(5-phenyl-3-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[3-phenyl-1-[[4-[(5-phenyl-3-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[3-phenyl-1-[[4-[(5-phenyl-3-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid is O=C(O)CCc1cn(Cc2ccc(OCc3cncc(-c4ccccc4)c3)cc2)nc1-c1ccccc1.
What is the InChIKey of 3-[3-phenyl-1-[[4-[(5-phenyl-3-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid?
The InChIKey is QNGYBTXEZUMGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O3/c35-30(36)16-13-27-21-34(33-31(27)26-9-5-2-6-10-26)20-23-11-14-29(15-12-23)37-22-24-17-28(19-32-18-24)25-7-3-1-4-8-25/h1-12,14-15,17-19,21H,13,16,20,22H2,(H,35,36).
What are the key properties of 3-[3-phenyl-1-[[4-[(5-phenyl-3-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid?
3-[3-phenyl-1-[[4-[(5-phenyl-3-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid has a molecular weight of 489.58 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-phenyl-1-[[4-[(5-phenyl-3-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 69421747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).