[1-(1-tritylpyrazol-3-yl)pyrrolidin-3-yl] methanesulfonate

C27H27N3O3S — CID 126655421

IUPAC[1-(1-tritylpyrazol-3-yl)pyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCN(c2ccn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C1
InChIInChI=1S/C27H27N3O3S/c1-34(31,32)33-25-17-19-29(21-25)26-18-20-30(28-26)27(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,18,20,25H,17,19,21H2,1H3
InChIKeyYMYVHSBWVMELIO-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.28
Rot. Bonds7

About [1-(1-tritylpyrazol-3-yl)pyrrolidin-3-yl] methanesulfonate

[1-(1-tritylpyrazol-3-yl)pyrrolidin-3-yl] methanesulfonate (PubChem CID 126655421) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is [1-(1-tritylpyrazol-3-yl)pyrrolidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[1-(1-tritylpyrazol-3-yl)pyrrolidin-3-yl] methanesulfonate
PubChem CID126655421
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name[1-(1-tritylpyrazol-3-yl)pyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCN(c2ccn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C1
InChIInChI=1S/C27H27N3O3S/c1-34(31,32)33-25-17-19-29(21-25)26-18-20-30(28-26)27(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,18,20,25H,17,19,21H2,1H3
InChIKeyYMYVHSBWVMELIO-UHFFFAOYSA-N
XLogP4.28
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-methylsulfonyl-6-(3-methylsulfonyloxypyrrolidin-1-yl)pyrazolo[5,4-b]pyridine-3-carboxylic acid
CID 87115796
[(3S,5S)-5-methyl-1-tritylpyrrolidin-3-yl] methanesulfonate
CID 175850042
3-(3-methyl-2,5-dihydropyrrol-1-yl)-1-tritylpyrazole
CID 126655655
[1-(4-aminophenyl)pyrrolidin-3-yl] methanesulfonate
CID 86590479
(1-benzoylpiperidin-4-yl) methanesulfonate
CID 15615416
3-methyl-1-tritylpyrazole
CID 71182235
benzyl 3-hydroxypyrrolidine-1-carboxylate;benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate;methane
CID 163827894
[4-(trityloxymethyl)cyclohexyl] methanesulfonate
CID 86613011
[1-(4-carbamoyl-1,3-thiazol-2-yl)pyrrolidin-3-yl] methanesulfonate
CID 22242894
(3S,4R)-1-(1-benzylpyrazol-3-yl)-3,4-dimethoxypiperidine
CID 126655537
[1-(4,8-dimethyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)piperidin-3-yl] methanesulfonate
CID 123326415
(1-benzoyl-6-methylpiperidin-3-yl) methanesulfonate
CID 144697951

Frequently Asked Questions

What is the IUPAC name of [1-(1-tritylpyrazol-3-yl)pyrrolidin-3-yl] methanesulfonate?
The IUPAC name of [1-(1-tritylpyrazol-3-yl)pyrrolidin-3-yl] methanesulfonate (CID 126655421) is [1-(1-tritylpyrazol-3-yl)pyrrolidin-3-yl] methanesulfonate.
What is the SMILES notation for [1-(1-tritylpyrazol-3-yl)pyrrolidin-3-yl] methanesulfonate?
The canonical SMILES for [1-(1-tritylpyrazol-3-yl)pyrrolidin-3-yl] methanesulfonate is CS(=O)(=O)OC1CCN(c2ccn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C1.
What is the InChIKey of [1-(1-tritylpyrazol-3-yl)pyrrolidin-3-yl] methanesulfonate?
The InChIKey is YMYVHSBWVMELIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-34(31,32)33-25-17-19-29(21-25)26-18-20-30(28-26)27(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,18,20,25H,17,19,21H2,1H3.
What are the key properties of [1-(1-tritylpyrazol-3-yl)pyrrolidin-3-yl] methanesulfonate?
[1-(1-tritylpyrazol-3-yl)pyrrolidin-3-yl] methanesulfonate has a molecular weight of 473.60 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-tritylpyrazol-3-yl)pyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 126655421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).