ethyl 1-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)pyrazole-4-carboxylate

C13H20N2O5S — CID 106493651

IUPACethyl 1-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CS(=O)(=O)CC1CCCO1
InChIInChI=1S/C13H20N2O5S/c1-3-19-13(16)11-7-14-15(2)12(11)9-21(17,18)8-10-5-4-6-20-10/h7,10H,3-6,8-9H2,1-2H3
InChIKeyDAQCUEIMEWKILX-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.69
Rot. Bonds6

About ethyl 1-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)pyrazole-4-carboxylate

ethyl 1-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)pyrazole-4-carboxylate (PubChem CID 106493651) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is ethyl 1-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)pyrazole-4-carboxylate
PubChem CID106493651
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Nameethyl 1-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CS(=O)(=O)CC1CCCO1
InChIInChI=1S/C13H20N2O5S/c1-3-19-13(16)11-7-14-15(2)12(11)9-21(17,18)8-10-5-4-6-20-10/h7,10H,3-6,8-9H2,1-2H3
InChIKeyDAQCUEIMEWKILX-UHFFFAOYSA-N
XLogP0.69
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-methyl-5-[[(2S)-oxolan-2-yl]methoxymethyl]pyrazole-4-carboxylate
CID 124573694
ethyl 1-methyl-5-[(oxan-2-ylmethylamino)methyl]pyrazole-4-carboxylate
CID 116631011
ethyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate
CID 116631859
ethyl 5-[[cyclopropyl(methyl)amino]methyl]-1-methylpyrazole-4-carboxylate
CID 116631754
ethyl 5-[(2,7-dioxoazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate
CID 116630223
ethyl 5-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-1-methylpyrazole-4-carboxylate
CID 116631475
ethyl 1-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazole-4-carboxylate
CID 124574199
ethyl 5-[[cyclopentylmethyl(methyl)amino]methyl]-1-methylpyrazole-4-carboxylate
CID 116632142
ethyl 1-methyl-5-[[(3R)-3-methylpiperidin-1-yl]methyl]pyrazole-4-carboxylate
CID 124574200
ethyl 5-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-1-methylpyrazole-4-carboxylate
CID 116631883
ethyl 5-[(dicyclopropylmethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630971
ethyl 5-[(3-ethylpentan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631277

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)pyrazole-4-carboxylate (CID 106493651) is ethyl 1-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CS(=O)(=O)CC1CCCO1.
What is the InChIKey of ethyl 1-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)pyrazole-4-carboxylate?
The InChIKey is DAQCUEIMEWKILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-3-19-13(16)11-7-14-15(2)12(11)9-21(17,18)8-10-5-4-6-20-10/h7,10H,3-6,8-9H2,1-2H3.
What are the key properties of ethyl 1-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)pyrazole-4-carboxylate?
ethyl 1-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)pyrazole-4-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 0.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 106493651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).