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

C26H28ClFN2O3 — CID 46234926

IUPAC2-[[4-[[3-(3-chloro-2-fluorophenyl)-5-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCc1c(-c2ccccc2)c(-c2cccc(Cl)c2F)nn1CC1CCC(COCC(=O)O)CC1
InChIInChI=1S/C26H28ClFN2O3/c1-17-24(20-6-3-2-4-7-20)26(21-8-5-9-22(27)25(21)28)29-30(17)14-18-10-12-19(13-11-18)15-33-16-23(31)32/h2-9,18-19H,10-16H2,1H3,(H,31,32)
InChIKeyGLUWJWCZSWUALE-UHFFFAOYSA-N
MW470.97 g/mol
LogP6.23
Rot. Bonds8

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

2-[[4-[[3-(3-chloro-2-fluorophenyl)-5-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (PubChem CID 46234926) has the molecular formula C26H28ClFN2O3 and a molecular weight of 470.97 g/mol. Its IUPAC name is 2-[[4-[[3-(3-chloro-2-fluorophenyl)-5-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[[3-(3-chloro-2-fluorophenyl)-5-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
PubChem CID46234926
Molecular FormulaC26H28ClFN2O3
Molecular Weight470.97 g/mol
Exact Mass470.18
IUPAC Name2-[[4-[[3-(3-chloro-2-fluorophenyl)-5-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCc1c(-c2ccccc2)c(-c2cccc(Cl)c2F)nn1CC1CCC(COCC(=O)O)CC1
InChIInChI=1S/C26H28ClFN2O3/c1-17-24(20-6-3-2-4-7-20)26(21-8-5-9-22(27)25(21)28)29-30(17)14-18-10-12-19(13-11-18)15-33-16-23(31)32/h2-9,18-19H,10-16H2,1H3,(H,31,32)
InChIKeyGLUWJWCZSWUALE-UHFFFAOYSA-N
XLogP6.23
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.97
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-(3-chloro-2-fluorophenyl)-5-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[[3-(3-chloro-2-fluorophenyl)-5-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (CID 46234926) is 2-[[4-[[3-(3-chloro-2-fluorophenyl)-5-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[[3-(3-chloro-2-fluorophenyl)-5-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[[3-(3-chloro-2-fluorophenyl)-5-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is Cc1c(-c2ccccc2)c(-c2cccc(Cl)c2F)nn1CC1CCC(COCC(=O)O)CC1.
What is the InChIKey of 2-[[4-[[3-(3-chloro-2-fluorophenyl)-5-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is GLUWJWCZSWUALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN2O3/c1-17-24(20-6-3-2-4-7-20)26(21-8-5-9-22(27)25(21)28)29-30(17)14-18-10-12-19(13-11-18)15-33-16-23(31)32/h2-9,18-19H,10-16H2,1H3,(H,31,32).
What are the key properties of 2-[[4-[[3-(3-chloro-2-fluorophenyl)-5-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[[3-(3-chloro-2-fluorophenyl)-5-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid has a molecular weight of 470.97 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-(3-chloro-2-fluorophenyl)-5-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 46234926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).