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

C27H29N3O3S — CID 58433325

IUPAC2-[[4-[[5-(cyanomethylsulfanyl)-3,4-diphenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESN#CCSc1c(-c2ccccc2)c(-c2ccccc2)nn1CC1CCC(COCC(=O)O)CC1
InChIInChI=1S/C27H29N3O3S/c28-15-16-34-27-25(22-7-3-1-4-8-22)26(23-9-5-2-6-10-23)29-30(27)17-20-11-13-21(14-12-20)18-33-19-24(31)32/h1-10,20-21H,11-14,16-19H2,(H,31,32)
InChIKeyDVZKKBXNFCNCGU-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.74
Rot. Bonds10

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

2-[[4-[[5-(cyanomethylsulfanyl)-3,4-diphenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (PubChem CID 58433325) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 2-[[4-[[5-(cyanomethylsulfanyl)-3,4-diphenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[[5-(cyanomethylsulfanyl)-3,4-diphenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
PubChem CID58433325
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name2-[[4-[[5-(cyanomethylsulfanyl)-3,4-diphenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESN#CCSc1c(-c2ccccc2)c(-c2ccccc2)nn1CC1CCC(COCC(=O)O)CC1
InChIInChI=1S/C27H29N3O3S/c28-15-16-34-27-25(22-7-3-1-4-8-22)26(23-9-5-2-6-10-23)29-30(27)17-20-11-13-21(14-12-20)18-33-19-24(31)32/h1-10,20-21H,11-14,16-19H2,(H,31,32)
InChIKeyDVZKKBXNFCNCGU-UHFFFAOYSA-N
XLogP5.74
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.74
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-diphenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[[5-(cyanomethylsulfanyl)-3,4-diphenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (CID 58433325) is 2-[[4-[[5-(cyanomethylsulfanyl)-3,4-diphenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[[5-(cyanomethylsulfanyl)-3,4-diphenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[[5-(cyanomethylsulfanyl)-3,4-diphenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is N#CCSc1c(-c2ccccc2)c(-c2ccccc2)nn1CC1CCC(COCC(=O)O)CC1.
What is the InChIKey of 2-[[4-[[5-(cyanomethylsulfanyl)-3,4-diphenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is DVZKKBXNFCNCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c28-15-16-34-27-25(22-7-3-1-4-8-22)26(23-9-5-2-6-10-23)29-30(27)17-20-11-13-21(14-12-20)18-33-19-24(31)32/h1-10,20-21H,11-14,16-19H2,(H,31,32).
What are the key properties of 2-[[4-[[5-(cyanomethylsulfanyl)-3,4-diphenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[[5-(cyanomethylsulfanyl)-3,4-diphenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid has a molecular weight of 475.61 g/mol, XLogP of 5.74, 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-diphenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 58433325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).