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

C29H30N2O4S — CID 54196470

IUPACmethyl 2-[5-(3,4,5-triphenylpyrazol-1-yl)pentylsulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)CCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C29H30N2O4S/c1-35-26(32)22-36(33,34)21-13-5-12-20-31-29(25-18-10-4-11-19-25)27(23-14-6-2-7-15-23)28(30-31)24-16-8-3-9-17-24/h2-4,6-11,14-19H,5,12-13,20-22H2,1H3
InChIKeyPMDSPOARUQMAOU-UHFFFAOYSA-N
MW502.64 g/mol
LogP5.64
Rot. Bonds11

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

methyl 2-[5-(3,4,5-triphenylpyrazol-1-yl)pentylsulfonyl]acetate (PubChem CID 54196470) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is methyl 2-[5-(3,4,5-triphenylpyrazol-1-yl)pentylsulfonyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(3,4,5-triphenylpyrazol-1-yl)pentylsulfonyl]acetate
PubChem CID54196470
Molecular FormulaC29H30N2O4S
Molecular Weight502.64 g/mol
Exact Mass502.19
IUPAC Namemethyl 2-[5-(3,4,5-triphenylpyrazol-1-yl)pentylsulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)CCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C29H30N2O4S/c1-35-26(32)22-36(33,34)21-13-5-12-20-31-29(25-18-10-4-11-19-25)27(23-14-6-2-7-15-23)28(30-31)24-16-8-3-9-17-24/h2-4,6-11,14-19H,5,12-13,20-22H2,1H3
InChIKeyPMDSPOARUQMAOU-UHFFFAOYSA-N
XLogP5.64
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
methyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate
CID 15725742
6-(3,4,5-triphenylpyrazol-1-yl)hexanoic acid
CID 15725723
2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate
CID 19982285
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-(benzenesulfonylmethylsulfonyl)acetate
CID 15026753
4-[1-(3-hydroxypropyl)-4-phenyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355617
methyl 4-(2-methoxy-2-oxoethyl)sulfonylbutanoate
CID 43617881
methyl 3-oxo-2-(2-oxopropyl)-5,6-diphenylpyridazine-4-carboxylate
CID 7731852
methyl 2-(2,4-diphenylquinolin-3-yl)sulfanylacetate
CID 73356894

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(3,4,5-triphenylpyrazol-1-yl)pentylsulfonyl]acetate?
The IUPAC name of methyl 2-[5-(3,4,5-triphenylpyrazol-1-yl)pentylsulfonyl]acetate (CID 54196470) is methyl 2-[5-(3,4,5-triphenylpyrazol-1-yl)pentylsulfonyl]acetate.
What is the SMILES notation for methyl 2-[5-(3,4,5-triphenylpyrazol-1-yl)pentylsulfonyl]acetate?
The canonical SMILES for methyl 2-[5-(3,4,5-triphenylpyrazol-1-yl)pentylsulfonyl]acetate is COC(=O)CS(=O)(=O)CCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of methyl 2-[5-(3,4,5-triphenylpyrazol-1-yl)pentylsulfonyl]acetate?
The InChIKey is PMDSPOARUQMAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4S/c1-35-26(32)22-36(33,34)21-13-5-12-20-31-29(25-18-10-4-11-19-25)27(23-14-6-2-7-15-23)28(30-31)24-16-8-3-9-17-24/h2-4,6-11,14-19H,5,12-13,20-22H2,1H3.
What are the key properties of methyl 2-[5-(3,4,5-triphenylpyrazol-1-yl)pentylsulfonyl]acetate?
methyl 2-[5-(3,4,5-triphenylpyrazol-1-yl)pentylsulfonyl]acetate has a molecular weight of 502.64 g/mol, XLogP of 5.64, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(3,4,5-triphenylpyrazol-1-yl)pentylsulfonyl]acetate is sourced from PubChem (CID 54196470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).