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

C30H32N2O2S — CID 15725742

IUPACmethyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate
SMILESCOC(=O)CSCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C30H32N2O2S/c1-34-27(33)23-35-22-14-3-2-13-21-32-30(26-19-11-6-12-20-26)28(24-15-7-4-8-16-24)29(31-32)25-17-9-5-10-18-25/h4-12,15-20H,2-3,13-14,21-23H2,1H3
InChIKeyCQXYKMVUJYBZSH-UHFFFAOYSA-N
MW484.67 g/mol
LogP7.35
Rot. Bonds12

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

methyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate (PubChem CID 15725742) has the molecular formula C30H32N2O2S and a molecular weight of 484.67 g/mol. Its IUPAC name is methyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate
PubChem CID15725742
Molecular FormulaC30H32N2O2S
Molecular Weight484.67 g/mol
Exact Mass484.22
IUPAC Namemethyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate
SMILESCOC(=O)CSCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C30H32N2O2S/c1-34-27(33)23-35-22-14-3-2-13-21-32-30(26-19-11-6-12-20-26)28(24-15-7-4-8-16-24)29(31-32)25-17-9-5-10-18-25/h4-12,15-20H,2-3,13-14,21-23H2,1H3
InChIKeyCQXYKMVUJYBZSH-UHFFFAOYSA-N
XLogP7.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 57.35
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 11-(3,4,5-triphenylpyrazol-1-yl)undecanoate;hydrate
CID 19982292
2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate
CID 19982285
methyl 2-[5-(3,4,5-triphenylpyrazol-1-yl)pentylsulfonyl]acetate
CID 54196470
6-(3,4,5-triphenylpyrazol-1-yl)hexanoic acid
CID 15725723
3,3-dimethyl-2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]butanoic acid
CID 67794237
methyl 2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetate
CID 10435598
methyl 8-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)octanoate
CID 15125646
methyl 2-(2,4-diphenylquinolin-3-yl)sulfanylacetate
CID 73356894
methyl 2-hexylsulfanylacetate
CID 12820437
methyl 2-(3-iodopropylsulfanyl)acetate
CID 22999060
methyl 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylacetate
CID 73347743
methyl 3-oxo-2-(2-oxopropyl)-5,6-diphenylpyridazine-4-carboxylate
CID 7731852

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate?
The IUPAC name of methyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate (CID 15725742) is methyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate?
The canonical SMILES for methyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate is COC(=O)CSCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of methyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate?
The InChIKey is CQXYKMVUJYBZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2S/c1-34-27(33)23-35-22-14-3-2-13-21-32-30(26-19-11-6-12-20-26)28(24-15-7-4-8-16-24)29(31-32)25-17-9-5-10-18-25/h4-12,15-20H,2-3,13-14,21-23H2,1H3.
What are the key properties of methyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate?
methyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate has a molecular weight of 484.67 g/mol, XLogP of 7.35, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate is sourced from PubChem (CID 15725742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).