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

C26H28ClFN2O3 — CID 46235837

IUPAC2-[[4-[[3-(4-chloro-2-fluorophenyl)-5-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCc1c(-c2ccccc2)c(-c2ccc(Cl)cc2F)nn1CC1CCC(COCC(=O)O)CC1
InChIInChI=1S/C26H28ClFN2O3/c1-17-25(20-5-3-2-4-6-20)26(22-12-11-21(27)13-23(22)28)29-30(17)14-18-7-9-19(10-8-18)15-33-16-24(31)32/h2-6,11-13,18-19H,7-10,14-16H2,1H3,(H,31,32)
InChIKeyBMOIOEQKVRYIST-UHFFFAOYSA-N
MW470.97 g/mol
LogP6.23
Rot. Bonds8

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

2-[[4-[[3-(4-chloro-2-fluorophenyl)-5-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (PubChem CID 46235837) has the molecular formula C26H28ClFN2O3 and a molecular weight of 470.97 g/mol. Its IUPAC name is 2-[[4-[[3-(4-chloro-2-fluorophenyl)-5-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[[3-(4-chloro-2-fluorophenyl)-5-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
PubChem CID46235837
Molecular FormulaC26H28ClFN2O3
Molecular Weight470.97 g/mol
Exact Mass470.18
IUPAC Name2-[[4-[[3-(4-chloro-2-fluorophenyl)-5-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCc1c(-c2ccccc2)c(-c2ccc(Cl)cc2F)nn1CC1CCC(COCC(=O)O)CC1
InChIInChI=1S/C26H28ClFN2O3/c1-17-25(20-5-3-2-4-6-20)26(22-12-11-21(27)13-23(22)28)29-30(17)14-18-7-9-19(10-8-18)15-33-16-24(31)32/h2-6,11-13,18-19H,7-10,14-16H2,1H3,(H,31,32)
InChIKeyBMOIOEQKVRYIST-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

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

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Related Compounds

2-[6-(3,4,5-Triphenylpyrazol-1-yl)hexoxy]acetic acid
CID 15725740
US10202350, Example 19
CID 124129054
2-[[4-[[3-(4-Chloro-3-fluorophenyl)-5-ethyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
CID 46233800
2-[[4-[[4-(3-Chloro-2-fluorophenyl)-5-(2-methylsulfinylethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
CID 46233801
2-[[4-[[5-(4-Fluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
CID 46233802
2-[[4-[[5-(4-Chloro-3-fluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
CID 46233803
2-[[4-[[5-(3,4-Difluorophenyl)-4-phenyl-3-propylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
CID 46233965
2-[[4-[[5-(4-Fluorophenyl)-3-methylsulfanyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
CID 46234139
2-[[4-[[3-(4-Fluorophenyl)-5-methylsulfanyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
CID 46234140
2-[[4-[[3-(2-Fluoro-4-methylphenyl)-5-(2-methoxyethyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
CID 46234142
2-[[4-[[4-(2-Fluoro-4-methylphenyl)-5-(2-methoxyethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
CID 46234143
2-[[4-[[4-(3-Chloro-2-fluorophenyl)-5-(2-methylsulfonylethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
CID 46234306

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-(4-chloro-2-fluorophenyl)-5-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[[3-(4-chloro-2-fluorophenyl)-5-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (CID 46235837) is 2-[[4-[[3-(4-chloro-2-fluorophenyl)-5-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[[3-(4-chloro-2-fluorophenyl)-5-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[[3-(4-chloro-2-fluorophenyl)-5-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is Cc1c(-c2ccccc2)c(-c2ccc(Cl)cc2F)nn1CC1CCC(COCC(=O)O)CC1.
What is the InChIKey of 2-[[4-[[3-(4-chloro-2-fluorophenyl)-5-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is BMOIOEQKVRYIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN2O3/c1-17-25(20-5-3-2-4-6-20)26(22-12-11-21(27)13-23(22)28)29-30(17)14-18-7-9-19(10-8-18)15-33-16-24(31)32/h2-6,11-13,18-19H,7-10,14-16H2,1H3,(H,31,32).
What are the key properties of 2-[[4-[[3-(4-chloro-2-fluorophenyl)-5-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[[3-(4-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-(4-chloro-2-fluorophenyl)-5-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 46235837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).