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

C27H28FN3O3S — CID 46234460

IUPAC2-[[4-[[5-(cyanomethylsulfanyl)-3-(4-fluorophenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESN#CCSc1c(-c2ccccc2)c(-c2ccc(F)cc2)nn1CC1CCC(COCC(=O)O)CC1
InChIInChI=1S/C27H28FN3O3S/c28-23-12-10-22(11-13-23)26-25(21-4-2-1-3-5-21)27(35-15-14-29)31(30-26)16-19-6-8-20(9-7-19)17-34-18-24(32)33/h1-5,10-13,19-20H,6-9,15-18H2,(H,32,33)
InChIKeyJWUPMCSKKOZBEO-UHFFFAOYSA-N
MW493.60 g/mol
LogP5.88
Rot. Bonds10

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

2-[[4-[[5-(cyanomethylsulfanyl)-3-(4-fluorophenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (PubChem CID 46234460) has the molecular formula C27H28FN3O3S and a molecular weight of 493.60 g/mol. Its IUPAC name is 2-[[4-[[5-(cyanomethylsulfanyl)-3-(4-fluorophenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[[5-(cyanomethylsulfanyl)-3-(4-fluorophenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
PubChem CID46234460
Molecular FormulaC27H28FN3O3S
Molecular Weight493.60 g/mol
Exact Mass493.18
IUPAC Name2-[[4-[[5-(cyanomethylsulfanyl)-3-(4-fluorophenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESN#CCSc1c(-c2ccccc2)c(-c2ccc(F)cc2)nn1CC1CCC(COCC(=O)O)CC1
InChIInChI=1S/C27H28FN3O3S/c28-23-12-10-22(11-13-23)26-25(21-4-2-1-3-5-21)27(35-15-14-29)31(30-26)16-19-6-8-20(9-7-19)17-34-18-24(32)33/h1-5,10-13,19-20H,6-9,15-18H2,(H,32,33)
InChIKeyJWUPMCSKKOZBEO-UHFFFAOYSA-N
XLogP5.88
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-(cyanomethylsulfanyl)-3-(4-fluorophenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[[5-(cyanomethylsulfanyl)-3-(4-fluorophenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (CID 46234460) is 2-[[4-[[5-(cyanomethylsulfanyl)-3-(4-fluorophenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[[5-(cyanomethylsulfanyl)-3-(4-fluorophenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[[5-(cyanomethylsulfanyl)-3-(4-fluorophenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is N#CCSc1c(-c2ccccc2)c(-c2ccc(F)cc2)nn1CC1CCC(COCC(=O)O)CC1.
What is the InChIKey of 2-[[4-[[5-(cyanomethylsulfanyl)-3-(4-fluorophenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is JWUPMCSKKOZBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O3S/c28-23-12-10-22(11-13-23)26-25(21-4-2-1-3-5-21)27(35-15-14-29)31(30-26)16-19-6-8-20(9-7-19)17-34-18-24(32)33/h1-5,10-13,19-20H,6-9,15-18H2,(H,32,33).
What are the key properties of 2-[[4-[[5-(cyanomethylsulfanyl)-3-(4-fluorophenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[[5-(cyanomethylsulfanyl)-3-(4-fluorophenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid has a molecular weight of 493.60 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-(cyanomethylsulfanyl)-3-(4-fluorophenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 46234460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).