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

C28H33FN2O3 — CID 58433445

IUPAC2-[[4-[[4-(3-fluorophenyl)-3-phenyl-5-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCCCc1c(-c2cccc(F)c2)c(-c2ccccc2)nn1CC1CCC(COCC(=O)O)CC1
InChIInChI=1S/C28H33FN2O3/c1-2-7-25-27(23-10-6-11-24(29)16-23)28(22-8-4-3-5-9-22)30-31(25)17-20-12-14-21(15-13-20)18-34-19-26(32)33/h3-6,8-11,16,20-21H,2,7,12-15,17-19H2,1H3,(H,32,33)
InChIKeyCLBWANVIZYXMME-UHFFFAOYSA-N
MW464.58 g/mol
LogP6.22
Rot. Bonds10

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

2-[[4-[[4-(3-fluorophenyl)-3-phenyl-5-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (PubChem CID 58433445) has the molecular formula C28H33FN2O3 and a molecular weight of 464.58 g/mol. Its IUPAC name is 2-[[4-[[4-(3-fluorophenyl)-3-phenyl-5-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[[4-(3-fluorophenyl)-3-phenyl-5-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
PubChem CID58433445
Molecular FormulaC28H33FN2O3
Molecular Weight464.58 g/mol
Exact Mass464.25
IUPAC Name2-[[4-[[4-(3-fluorophenyl)-3-phenyl-5-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCCCc1c(-c2cccc(F)c2)c(-c2ccccc2)nn1CC1CCC(COCC(=O)O)CC1
InChIInChI=1S/C28H33FN2O3/c1-2-7-25-27(23-10-6-11-24(29)16-23)28(22-8-4-3-5-9-22)30-31(25)17-20-12-14-21(15-13-20)18-34-19-26(32)33/h3-6,8-11,16,20-21H,2,7,12-15,17-19H2,1H3,(H,32,33)
InChIKeyCLBWANVIZYXMME-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-[[4-(3-fluorophenyl)-3-phenyl-5-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[[4-(3-fluorophenyl)-3-phenyl-5-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (CID 58433445) is 2-[[4-[[4-(3-fluorophenyl)-3-phenyl-5-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[[4-(3-fluorophenyl)-3-phenyl-5-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[[4-(3-fluorophenyl)-3-phenyl-5-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is CCCc1c(-c2cccc(F)c2)c(-c2ccccc2)nn1CC1CCC(COCC(=O)O)CC1.
What is the InChIKey of 2-[[4-[[4-(3-fluorophenyl)-3-phenyl-5-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is CLBWANVIZYXMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O3/c1-2-7-25-27(23-10-6-11-24(29)16-23)28(22-8-4-3-5-9-22)30-31(25)17-20-12-14-21(15-13-20)18-34-19-26(32)33/h3-6,8-11,16,20-21H,2,7,12-15,17-19H2,1H3,(H,32,33).
What are the key properties of 2-[[4-[[4-(3-fluorophenyl)-3-phenyl-5-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[[4-(3-fluorophenyl)-3-phenyl-5-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-[[4-(3-fluorophenyl)-3-phenyl-5-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 58433445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).