3-[[4-[[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]propanoic acid

C29H36N2O4 — CID 163624961

IUPAC3-[[4-[[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]propanoic acid
SMILESCCc1c(-c2ccccc2)c(-c2ccc(OC)cc2)nn1CC1CCC(COCCC(=O)O)CC1
InChIInChI=1S/C29H36N2O4/c1-3-26-28(23-7-5-4-6-8-23)29(24-13-15-25(34-2)16-14-24)30-31(26)19-21-9-11-22(12-10-21)20-35-18-17-27(32)33/h4-8,13-16,21-22H,3,9-12,17-20H2,1-2H3,(H,32,33)
InChIKeyHRFVSSSFVJFRMA-UHFFFAOYSA-N
MW476.62 g/mol
LogP6.09
Rot. Bonds11

About 3-[[4-[[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]propanoic acid

3-[[4-[[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]propanoic acid (PubChem CID 163624961) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is 3-[[4-[[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]propanoic acid
PubChem CID163624961
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Name3-[[4-[[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]propanoic acid
SMILESCCc1c(-c2ccccc2)c(-c2ccc(OC)cc2)nn1CC1CCC(COCCC(=O)O)CC1
InChIInChI=1S/C29H36N2O4/c1-3-26-28(23-7-5-4-6-8-23)29(24-13-15-25(34-2)16-14-24)30-31(26)19-21-9-11-22(12-10-21)20-35-18-17-27(32)33/h4-8,13-16,21-22H,3,9-12,17-20H2,1-2H3,(H,32,33)
InChIKeyHRFVSSSFVJFRMA-UHFFFAOYSA-N
XLogP6.09
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]propanoic acid?
The IUPAC name of 3-[[4-[[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]propanoic acid (CID 163624961) is 3-[[4-[[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[4-[[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]propanoic acid?
The canonical SMILES for 3-[[4-[[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]propanoic acid is CCc1c(-c2ccccc2)c(-c2ccc(OC)cc2)nn1CC1CCC(COCCC(=O)O)CC1.
What is the InChIKey of 3-[[4-[[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]propanoic acid?
The InChIKey is HRFVSSSFVJFRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-3-26-28(23-7-5-4-6-8-23)29(24-13-15-25(34-2)16-14-24)30-31(26)19-21-9-11-22(12-10-21)20-35-18-17-27(32)33/h4-8,13-16,21-22H,3,9-12,17-20H2,1-2H3,(H,32,33).
What are the key properties of 3-[[4-[[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]propanoic acid?
3-[[4-[[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]propanoic acid has a molecular weight of 476.62 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]propanoic acid is sourced from PubChem (CID 163624961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).