2-[[4-[[5-(2-hydroxyethylsulfanyl)-3,4-diphenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid

C27H32N2O4S — CID 46235998

IUPAC2-[[4-[[5-(2-hydroxyethylsulfanyl)-3,4-diphenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESO=C(O)COCC1CCC(Cn2nc(-c3ccccc3)c(-c3ccccc3)c2SCCO)CC1
InChIInChI=1S/C27H32N2O4S/c30-15-16-34-27-25(22-7-3-1-4-8-22)26(23-9-5-2-6-10-23)28-29(27)17-20-11-13-21(14-12-20)18-33-19-24(31)32/h1-10,20-21,30H,11-19H2,(H,31,32)
InChIKeyGLAMVSLFXKZMDJ-UHFFFAOYSA-N
MW480.63 g/mol
LogP5.21
Rot. Bonds11

About 2-[[4-[[5-(2-hydroxyethylsulfanyl)-3,4-diphenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid

2-[[4-[[5-(2-hydroxyethylsulfanyl)-3,4-diphenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (PubChem CID 46235998) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is 2-[[4-[[5-(2-hydroxyethylsulfanyl)-3,4-diphenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[[5-(2-hydroxyethylsulfanyl)-3,4-diphenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
PubChem CID46235998
Molecular FormulaC27H32N2O4S
Molecular Weight480.63 g/mol
Exact Mass480.21
IUPAC Name2-[[4-[[5-(2-hydroxyethylsulfanyl)-3,4-diphenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESO=C(O)COCC1CCC(Cn2nc(-c3ccccc3)c(-c3ccccc3)c2SCCO)CC1
InChIInChI=1S/C27H32N2O4S/c30-15-16-34-27-25(22-7-3-1-4-8-22)26(23-9-5-2-6-10-23)28-29(27)17-20-11-13-21(14-12-20)18-33-19-24(31)32/h1-10,20-21,30H,11-19H2,(H,31,32)
InChIKeyGLAMVSLFXKZMDJ-UHFFFAOYSA-N
XLogP5.21
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[[5-(2-hydroxyethylsulfanyl)-3,4-diphenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-(2-hydroxyethylsulfanyl)-3,4-diphenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[[5-(2-hydroxyethylsulfanyl)-3,4-diphenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (CID 46235998) is 2-[[4-[[5-(2-hydroxyethylsulfanyl)-3,4-diphenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[[5-(2-hydroxyethylsulfanyl)-3,4-diphenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[[5-(2-hydroxyethylsulfanyl)-3,4-diphenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is O=C(O)COCC1CCC(Cn2nc(-c3ccccc3)c(-c3ccccc3)c2SCCO)CC1.
What is the InChIKey of 2-[[4-[[5-(2-hydroxyethylsulfanyl)-3,4-diphenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is GLAMVSLFXKZMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4S/c30-15-16-34-27-25(22-7-3-1-4-8-22)26(23-9-5-2-6-10-23)28-29(27)17-20-11-13-21(14-12-20)18-33-19-24(31)32/h1-10,20-21,30H,11-19H2,(H,31,32).
What are the key properties of 2-[[4-[[5-(2-hydroxyethylsulfanyl)-3,4-diphenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[[5-(2-hydroxyethylsulfanyl)-3,4-diphenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid has a molecular weight of 480.63 g/mol, XLogP of 5.21, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-(2-hydroxyethylsulfanyl)-3,4-diphenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 46235998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).