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

C28H32ClFN2O5S — CID 46234306

IUPAC2-[[4-[[4-(3-chloro-2-fluorophenyl)-5-(2-methylsulfonylethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCS(=O)(=O)CCc1c(-c2cccc(Cl)c2F)c(-c2ccccc2)nn1CC1CCC(COCC(=O)O)CC1
InChIInChI=1S/C28H32ClFN2O5S/c1-38(35,36)15-14-24-26(22-8-5-9-23(29)27(22)30)28(21-6-3-2-4-7-21)31-32(24)16-19-10-12-20(13-11-19)17-37-18-25(33)34/h2-9,19-20H,10-18H2,1H3,(H,33,34)
InChIKeyHABVLEYRZHFLRZ-UHFFFAOYSA-N
MW563.09 g/mol
LogP5.50
Rot. Bonds11

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

2-[[4-[[4-(3-chloro-2-fluorophenyl)-5-(2-methylsulfonylethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (PubChem CID 46234306) has the molecular formula C28H32ClFN2O5S and a molecular weight of 563.09 g/mol. Its IUPAC name is 2-[[4-[[4-(3-chloro-2-fluorophenyl)-5-(2-methylsulfonylethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[[4-(3-chloro-2-fluorophenyl)-5-(2-methylsulfonylethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
PubChem CID46234306
Molecular FormulaC28H32ClFN2O5S
Molecular Weight563.09 g/mol
Exact Mass562.17
IUPAC Name2-[[4-[[4-(3-chloro-2-fluorophenyl)-5-(2-methylsulfonylethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCS(=O)(=O)CCc1c(-c2cccc(Cl)c2F)c(-c2ccccc2)nn1CC1CCC(COCC(=O)O)CC1
InChIInChI=1S/C28H32ClFN2O5S/c1-38(35,36)15-14-24-26(22-8-5-9-23(29)27(22)30)28(21-6-3-2-4-7-21)31-32(24)16-19-10-12-20(13-11-19)17-37-18-25(33)34/h2-9,19-20H,10-18H2,1H3,(H,33,34)
InChIKeyHABVLEYRZHFLRZ-UHFFFAOYSA-N
XLogP5.50
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.09
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(3-chloro-2-fluorophenyl)-5-(2-methylsulfonylethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[[4-(3-chloro-2-fluorophenyl)-5-(2-methylsulfonylethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (CID 46234306) is 2-[[4-[[4-(3-chloro-2-fluorophenyl)-5-(2-methylsulfonylethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[[4-(3-chloro-2-fluorophenyl)-5-(2-methylsulfonylethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[[4-(3-chloro-2-fluorophenyl)-5-(2-methylsulfonylethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is CS(=O)(=O)CCc1c(-c2cccc(Cl)c2F)c(-c2ccccc2)nn1CC1CCC(COCC(=O)O)CC1.
What is the InChIKey of 2-[[4-[[4-(3-chloro-2-fluorophenyl)-5-(2-methylsulfonylethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is HABVLEYRZHFLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN2O5S/c1-38(35,36)15-14-24-26(22-8-5-9-23(29)27(22)30)28(21-6-3-2-4-7-21)31-32(24)16-19-10-12-20(13-11-19)17-37-18-25(33)34/h2-9,19-20H,10-18H2,1H3,(H,33,34).
What are the key properties of 2-[[4-[[4-(3-chloro-2-fluorophenyl)-5-(2-methylsulfonylethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[[4-(3-chloro-2-fluorophenyl)-5-(2-methylsulfonylethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid has a molecular weight of 563.09 g/mol, XLogP of 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(3-chloro-2-fluorophenyl)-5-(2-methylsulfonylethyl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 46234306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).