2-[3-(4-fluorophenyl)-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid

C31H26FN3O3 — CID 23025056

IUPAC2-[3-(4-fluorophenyl)-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid
SMILESCC(C(=O)O)c1cn(Cc2ccc(OCc3ccc(-c4ccccc4)cn3)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C31H26FN3O3/c1-21(31(36)37)29-19-35(34-30(29)24-9-12-26(32)13-10-24)18-22-7-15-28(16-8-22)38-20-27-14-11-25(17-33-27)23-5-3-2-4-6-23/h2-17,19,21H,18,20H2,1H3,(H,36,37)
InChIKeyZXRTXKWIOKKHET-UHFFFAOYSA-N
MW507.57 g/mol
LogP6.57
Rot. Bonds9

About 2-[3-(4-fluorophenyl)-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid

2-[3-(4-fluorophenyl)-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid (PubChem CID 23025056) has the molecular formula C31H26FN3O3 and a molecular weight of 507.57 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid
PubChem CID23025056
Molecular FormulaC31H26FN3O3
Molecular Weight507.57 g/mol
Exact Mass507.20
IUPAC Name2-[3-(4-fluorophenyl)-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid
SMILESCC(C(=O)O)c1cn(Cc2ccc(OCc3ccc(-c4ccccc4)cn3)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C31H26FN3O3/c1-21(31(36)37)29-19-35(34-30(29)24-9-12-26(32)13-10-24)18-22-7-15-28(16-8-22)38-20-27-14-11-25(17-33-27)23-5-3-2-4-6-23/h2-17,19,21H,18,20H2,1H3,(H,36,37)
InChIKeyZXRTXKWIOKKHET-UHFFFAOYSA-N
XLogP6.57
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.57
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Jnj-42259152
CID 51353528
2-Ethoxy-6-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]pyridine
CID 53465400
2-[[4-[1-(2-Fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3,4,5-trimethylpyridine
CID 53465404
2-[[4-[1-(2-Fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-6-methylpyridine
CID 53466372
2-[[4-[1-(3-Fluoropropyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-6-methylpyridine
CID 53466374
2-Cyclopropyl-6-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]pyridine
CID 53466456
2-[[4-[1-(3-Fluoropropyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3-methoxypyridine
CID 53466458
2-[[4-[1-(2-Fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3-methoxypyridine
CID 53466462
3-Fluoro-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]pyridine
CID 53466523
5-Cyclopropyl-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]pyridine
CID 53466527
2-[[4-[1-(2-Fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-6-methoxypyridine
CID 53466529
3-[4-[[2-(4-Ethylphenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 59455584

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid?
The IUPAC name of 2-[3-(4-fluorophenyl)-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid (CID 23025056) is 2-[3-(4-fluorophenyl)-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid?
The canonical SMILES for 2-[3-(4-fluorophenyl)-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid is CC(C(=O)O)c1cn(Cc2ccc(OCc3ccc(-c4ccccc4)cn3)cc2)nc1-c1ccc(F)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid?
The InChIKey is ZXRTXKWIOKKHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN3O3/c1-21(31(36)37)29-19-35(34-30(29)24-9-12-26(32)13-10-24)18-22-7-15-28(16-8-22)38-20-27-14-11-25(17-33-27)23-5-3-2-4-6-23/h2-17,19,21H,18,20H2,1H3,(H,36,37).
What are the key properties of 2-[3-(4-fluorophenyl)-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid?
2-[3-(4-fluorophenyl)-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid has a molecular weight of 507.57 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 23025056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).