2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetic acid

C29H30N2O2S — CID 15725743

IUPAC2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetic acid
SMILESO=C(O)CSCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C29H30N2O2S/c32-26(33)22-34-21-13-2-1-12-20-31-29(25-18-10-5-11-19-25)27(23-14-6-3-7-15-23)28(30-31)24-16-8-4-9-17-24/h3-11,14-19H,1-2,12-13,20-22H2,(H,32,33)
InChIKeyGKEJNNCMNQFEFH-UHFFFAOYSA-N
MW470.64 g/mol
LogP7.26
Rot. Bonds12

About 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetic acid

2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetic acid (PubChem CID 15725743) has the molecular formula C29H30N2O2S and a molecular weight of 470.64 g/mol. Its IUPAC name is 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetic acid
PubChem CID15725743
Molecular FormulaC29H30N2O2S
Molecular Weight470.64 g/mol
Exact Mass470.20
IUPAC Name2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetic acid
SMILESO=C(O)CSCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C29H30N2O2S/c32-26(33)22-34-21-13-2-1-12-20-31-29(25-18-10-5-11-19-25)27(23-14-6-3-7-15-23)28(30-31)24-16-8-4-9-17-24/h3-11,14-19H,1-2,12-13,20-22H2,(H,32,33)
InChIKeyGKEJNNCMNQFEFH-UHFFFAOYSA-N
XLogP7.26
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetic acid?
The IUPAC name of 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetic acid (CID 15725743) is 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetic acid.
What is the SMILES notation for 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetic acid?
The canonical SMILES for 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetic acid is O=C(O)CSCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetic acid?
The InChIKey is GKEJNNCMNQFEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2S/c32-26(33)22-34-21-13-2-1-12-20-31-29(25-18-10-5-11-19-25)27(23-14-6-3-7-15-23)28(30-31)24-16-8-4-9-17-24/h3-11,14-19H,1-2,12-13,20-22H2,(H,32,33).
What are the key properties of 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetic acid?
2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetic acid has a molecular weight of 470.64 g/mol, XLogP of 7.26, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetic acid is sourced from PubChem (CID 15725743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).