ethyl 4-methyl-5-(methylsulfonyloxymethyl)-1-(oxan-2-yl)pyrazole-3-carboxylate

C14H22N2O6S — CID 177335512

IUPACethyl 4-methyl-5-(methylsulfonyloxymethyl)-1-(oxan-2-yl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C2CCCCO2)c(COS(C)(=O)=O)c1C
InChIInChI=1S/C14H22N2O6S/c1-4-20-14(17)13-10(2)11(9-22-23(3,18)19)16(15-13)12-7-5-6-8-21-12/h12H,4-9H2,1-3H3
InChIKeyPSICTGLVTZOEIG-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.54
Rot. Bonds6

About ethyl 4-methyl-5-(methylsulfonyloxymethyl)-1-(oxan-2-yl)pyrazole-3-carboxylate

ethyl 4-methyl-5-(methylsulfonyloxymethyl)-1-(oxan-2-yl)pyrazole-3-carboxylate (PubChem CID 177335512) has the molecular formula C14H22N2O6S and a molecular weight of 346.41 g/mol. Its IUPAC name is ethyl 4-methyl-5-(methylsulfonyloxymethyl)-1-(oxan-2-yl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-5-(methylsulfonyloxymethyl)-1-(oxan-2-yl)pyrazole-3-carboxylate
PubChem CID177335512
Molecular FormulaC14H22N2O6S
Molecular Weight346.41 g/mol
Exact Mass346.12
IUPAC Nameethyl 4-methyl-5-(methylsulfonyloxymethyl)-1-(oxan-2-yl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C2CCCCO2)c(COS(C)(=O)=O)c1C
InChIInChI=1S/C14H22N2O6S/c1-4-20-14(17)13-10(2)11(9-22-23(3,18)19)16(15-13)12-7-5-6-8-21-12/h12H,4-9H2,1-3H3
InChIKeyPSICTGLVTZOEIG-UHFFFAOYSA-N
XLogP1.54
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-bromo-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate
CID 135343158
ethyl 3-[(2-methylpropan-2-yl)oxymethyl]-1-(oxan-2-yl)pyrazole-5-carboxylate
CID 155430804
ethyl 1-(oxan-2-yl)-4-(trifluoromethyl)pyrazole-3-carboxylate
CID 156901509
ethyl 6-nitro-1-(oxan-2-yl)indazole-3-carboxylate
CID 170986033
5-ethyl-4-formyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid
CID 121484887
[1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate
CID 162683794
ethyl 1-(oxan-2-yl)-5-phenylmethoxypyrazole-3-carboxylate
CID 156847124
[4-nitro-1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate
CID 154618936
ethyl 4-[2-(oxan-2-yl)pyrazol-3-yl]benzoate
CID 135072205
ethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate
CID 165127694
ethyl 4-(8-chloro-3-methylisoquinolin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate
CID 140921217
ethyl 7-hydroxy-1-(oxan-2-yl)indazole-5-carboxylate
CID 66920492

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-5-(methylsulfonyloxymethyl)-1-(oxan-2-yl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-methyl-5-(methylsulfonyloxymethyl)-1-(oxan-2-yl)pyrazole-3-carboxylate (CID 177335512) is ethyl 4-methyl-5-(methylsulfonyloxymethyl)-1-(oxan-2-yl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-5-(methylsulfonyloxymethyl)-1-(oxan-2-yl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-5-(methylsulfonyloxymethyl)-1-(oxan-2-yl)pyrazole-3-carboxylate is CCOC(=O)c1nn(C2CCCCO2)c(COS(C)(=O)=O)c1C.
What is the InChIKey of ethyl 4-methyl-5-(methylsulfonyloxymethyl)-1-(oxan-2-yl)pyrazole-3-carboxylate?
The InChIKey is PSICTGLVTZOEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O6S/c1-4-20-14(17)13-10(2)11(9-22-23(3,18)19)16(15-13)12-7-5-6-8-21-12/h12H,4-9H2,1-3H3.
What are the key properties of ethyl 4-methyl-5-(methylsulfonyloxymethyl)-1-(oxan-2-yl)pyrazole-3-carboxylate?
ethyl 4-methyl-5-(methylsulfonyloxymethyl)-1-(oxan-2-yl)pyrazole-3-carboxylate has a molecular weight of 346.41 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-5-(methylsulfonyloxymethyl)-1-(oxan-2-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 177335512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).