2-[[4-[[4-(2-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid

C29H35FN2O4 — CID 46234143

IUPAC2-[[4-[[4-(2-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCOCCc1c(-c2ccc(C)cc2F)c(-c2ccccc2)nn1CC1CCC(COCC(=O)O)CC1
InChIInChI=1S/C29H35FN2O4/c1-20-8-13-24(25(30)16-20)28-26(14-15-35-2)32(31-29(28)23-6-4-3-5-7-23)17-21-9-11-22(12-10-21)18-36-19-27(33)34/h3-8,13,16,21-22H,9-12,14-15,17-19H2,1-2H3,(H,33,34)
InChIKeyAQUJVGNYEILIDS-UHFFFAOYSA-N
MW494.61 g/mol
LogP5.76
Rot. Bonds11

About 2-[[4-[[4-(2-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid

2-[[4-[[4-(2-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (PubChem CID 46234143) has the molecular formula C29H35FN2O4 and a molecular weight of 494.61 g/mol. Its IUPAC name is 2-[[4-[[4-(2-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[[4-(2-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
PubChem CID46234143
Molecular FormulaC29H35FN2O4
Molecular Weight494.61 g/mol
Exact Mass494.26
IUPAC Name2-[[4-[[4-(2-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCOCCc1c(-c2ccc(C)cc2F)c(-c2ccccc2)nn1CC1CCC(COCC(=O)O)CC1
InChIInChI=1S/C29H35FN2O4/c1-20-8-13-24(25(30)16-20)28-26(14-15-35-2)32(31-29(28)23-6-4-3-5-7-23)17-21-9-11-22(12-10-21)18-36-19-27(33)34/h3-8,13,16,21-22H,9-12,14-15,17-19H2,1-2H3,(H,33,34)
InChIKeyAQUJVGNYEILIDS-UHFFFAOYSA-N
XLogP5.76
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(2-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[[4-(2-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (CID 46234143) is 2-[[4-[[4-(2-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[[4-(2-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[[4-(2-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is COCCc1c(-c2ccc(C)cc2F)c(-c2ccccc2)nn1CC1CCC(COCC(=O)O)CC1.
What is the InChIKey of 2-[[4-[[4-(2-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is AQUJVGNYEILIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O4/c1-20-8-13-24(25(30)16-20)28-26(14-15-35-2)32(31-29(28)23-6-4-3-5-7-23)17-21-9-11-22(12-10-21)18-36-19-27(33)34/h3-8,13,16,21-22H,9-12,14-15,17-19H2,1-2H3,(H,33,34).
What are the key properties of 2-[[4-[[4-(2-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[[4-(2-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid has a molecular weight of 494.61 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(2-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 46234143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).