2-[[4-[[5-(4-fluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid

C28H33FN2O3 — CID 46233802

IUPAC2-[[4-[[5-(4-fluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCCCc1nn(CC2CCC(COCC(=O)O)CC2)c(-c2ccc(F)cc2)c1-c1ccccc1
InChIInChI=1S/C28H33FN2O3/c1-2-6-25-27(22-7-4-3-5-8-22)28(23-13-15-24(29)16-14-23)31(30-25)17-20-9-11-21(12-10-20)18-34-19-26(32)33/h3-5,7-8,13-16,20-21H,2,6,9-12,17-19H2,1H3,(H,32,33)
InChIKeyFIFWKKBEELRACO-UHFFFAOYSA-N
MW464.58 g/mol
LogP6.22
Rot. Bonds10

About 2-[[4-[[5-(4-fluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid

2-[[4-[[5-(4-fluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (PubChem CID 46233802) has the molecular formula C28H33FN2O3 and a molecular weight of 464.58 g/mol. Its IUPAC name is 2-[[4-[[5-(4-fluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[[5-(4-fluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
PubChem CID46233802
Molecular FormulaC28H33FN2O3
Molecular Weight464.58 g/mol
Exact Mass464.25
IUPAC Name2-[[4-[[5-(4-fluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCCCc1nn(CC2CCC(COCC(=O)O)CC2)c(-c2ccc(F)cc2)c1-c1ccccc1
InChIInChI=1S/C28H33FN2O3/c1-2-6-25-27(22-7-4-3-5-8-22)28(23-13-15-24(29)16-14-23)31(30-25)17-20-9-11-21(12-10-20)18-34-19-26(32)33/h3-5,7-8,13-16,20-21H,2,6,9-12,17-19H2,1H3,(H,32,33)
InChIKeyFIFWKKBEELRACO-UHFFFAOYSA-N
XLogP6.22
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.58
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-(4-fluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[[5-(4-fluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (CID 46233802) is 2-[[4-[[5-(4-fluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[[5-(4-fluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[[5-(4-fluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is CCCc1nn(CC2CCC(COCC(=O)O)CC2)c(-c2ccc(F)cc2)c1-c1ccccc1.
What is the InChIKey of 2-[[4-[[5-(4-fluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is FIFWKKBEELRACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O3/c1-2-6-25-27(22-7-4-3-5-8-22)28(23-13-15-24(29)16-14-23)31(30-25)17-20-9-11-21(12-10-20)18-34-19-26(32)33/h3-5,7-8,13-16,20-21H,2,6,9-12,17-19H2,1H3,(H,32,33).
What are the key properties of 2-[[4-[[5-(4-fluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[[5-(4-fluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid has a molecular weight of 464.58 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-(4-fluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 46233802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).