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

C29H29N2O2S- — CID 19982285

IUPAC2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate
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)/p-1
InChIKeyGKEJNNCMNQFEFH-UHFFFAOYSA-M
MW469.63 g/mol
LogP5.93
Rot. Bonds12

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

2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate (PubChem CID 19982285) has the molecular formula C29H29N2O2S- and a molecular weight of 469.63 g/mol. Its IUPAC name is 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate.

Molecular Properties

Compound Name2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate
PubChem CID19982285
Molecular FormulaC29H29N2O2S-
Molecular Weight469.63 g/mol
Exact Mass469.20
IUPAC Name2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate
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)/p-1
InChIKeyGKEJNNCMNQFEFH-UHFFFAOYSA-M
XLogP5.93
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate
CID 15725742
6-(3,4,5-triphenylpyrazol-1-yl)hexanoic acid
CID 15725723
methyl 11-(3,4,5-triphenylpyrazol-1-yl)undecanoate;hydrate
CID 19982292
methyl 2-[5-(3,4,5-triphenylpyrazol-1-yl)pentylsulfonyl]acetate
CID 54196470
3,3-dimethyl-2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]butanoic acid
CID 67794237
1-hydroxy-3,4,5-triphenylpyrazole
CID 67794200
sodium 2-[2-(2-methylpropyl)-4,5-diphenylpyrazol-3-yl]acetate
CID 24844189
methyl 2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetate
CID 10435598
1-[3-(4-methylpiperazin-1-yl)propyl]-3,5-diphenylpyrazol-4-ol
CID 15084038
8-(4,5-diphenyltriazol-1-yl)octanoic acid
CID 22916407
2-(1-oxo-4-phenylphthalazin-2-yl)acetate
CID 4052053
2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate
CID 140639473

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate?
The IUPAC name of 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate (CID 19982285) is 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate.
What is the SMILES notation for 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate?
The canonical SMILES for 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate is O=C([O-])CSCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate?
The InChIKey is GKEJNNCMNQFEFH-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate?
2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate has a molecular weight of 469.63 g/mol, XLogP of 5.93, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate is sourced from PubChem (CID 19982285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).