2-[3-[2-[5-ethyl-3-(4-fluorophenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetic acid

C31H25FN2O3 — CID 56925599

IUPAC2-[3-[2-[5-ethyl-3-(4-fluorophenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetic acid
SMILESCCc1c(-c2ccccc2)c(-c2ccc(F)cc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1
InChIInChI=1S/C31H25FN2O3/c1-2-27-30(21-9-4-3-5-10-21)31(22-15-17-24(32)18-16-22)33-34(27)28-14-7-6-13-26(28)23-11-8-12-25(19-23)37-20-29(35)36/h3-19H,2,20H2,1H3,(H,35,36)
InChIKeyMHPVCNCCDDESOD-UHFFFAOYSA-N
MW492.55 g/mol
LogP7.04
Rot. Bonds8

About 2-[3-[2-[5-ethyl-3-(4-fluorophenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetic acid

2-[3-[2-[5-ethyl-3-(4-fluorophenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetic acid (PubChem CID 56925599) has the molecular formula C31H25FN2O3 and a molecular weight of 492.55 g/mol. Its IUPAC name is 2-[3-[2-[5-ethyl-3-(4-fluorophenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[5-ethyl-3-(4-fluorophenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetic acid
PubChem CID56925599
Molecular FormulaC31H25FN2O3
Molecular Weight492.55 g/mol
Exact Mass492.18
IUPAC Name2-[3-[2-[5-ethyl-3-(4-fluorophenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetic acid
SMILESCCc1c(-c2ccccc2)c(-c2ccc(F)cc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1
InChIInChI=1S/C31H25FN2O3/c1-2-27-30(21-9-4-3-5-10-21)31(22-15-17-24(32)18-16-22)33-34(27)28-14-7-6-13-26(28)23-11-8-12-25(19-23)37-20-29(35)36/h3-19H,2,20H2,1H3,(H,35,36)
InChIKeyMHPVCNCCDDESOD-UHFFFAOYSA-N
XLogP7.04
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[5-ethyl-3-(4-fluorophenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[2-[5-ethyl-3-(4-fluorophenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetic acid (CID 56925599) is 2-[3-[2-[5-ethyl-3-(4-fluorophenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-[5-ethyl-3-(4-fluorophenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[2-[5-ethyl-3-(4-fluorophenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetic acid is CCc1c(-c2ccccc2)c(-c2ccc(F)cc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-[2-[5-ethyl-3-(4-fluorophenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetic acid?
The InChIKey is MHPVCNCCDDESOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN2O3/c1-2-27-30(21-9-4-3-5-10-21)31(22-15-17-24(32)18-16-22)33-34(27)28-14-7-6-13-26(28)23-11-8-12-25(19-23)37-20-29(35)36/h3-19H,2,20H2,1H3,(H,35,36).
What are the key properties of 2-[3-[2-[5-ethyl-3-(4-fluorophenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetic acid?
2-[3-[2-[5-ethyl-3-(4-fluorophenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetic acid has a molecular weight of 492.55 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[5-ethyl-3-(4-fluorophenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetic acid is sourced from PubChem (CID 56925599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).