ethyl 5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate

C12H20N4O4S — CID 63165064

IUPACethyl 5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)N1CCC(N(C)C)C1
InChIInChI=1S/C12H20N4O4S/c1-4-20-12(17)10-7-13-14-11(10)21(18,19)16-6-5-9(8-16)15(2)3/h7,9H,4-6,8H2,1-3H3,(H,13,14)
InChIKeyBQMHWNGCYVQIHE-UHFFFAOYSA-N
MW316.38 g/mol
LogP-0.09
Rot. Bonds5

About ethyl 5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate

ethyl 5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate (PubChem CID 63165064) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is ethyl 5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate
PubChem CID63165064
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC Nameethyl 5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)N1CCC(N(C)C)C1
InChIInChI=1S/C12H20N4O4S/c1-4-20-12(17)10-7-13-14-11(10)21(18,19)16-6-5-9(8-16)15(2)3/h7,9H,4-6,8H2,1-3H3,(H,13,14)
InChIKeyBQMHWNGCYVQIHE-UHFFFAOYSA-N
XLogP-0.09
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(4-hydroxypiperidin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate
CID 60910759
ethyl 5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate;hydrochloride
CID 119990366
ethyl 5-(2-methylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate
CID 115611985
ethyl 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1H-pyrazole-4-carboxylate
CID 60911934
ethyl 5-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-1H-pyrazole-4-carboxylate
CID 125139928
ethyl 5-[cyclohexyl(methyl)sulfamoyl]-1H-pyrazole-4-carboxylate
CID 51330478
ethyl 5-[2-(hydroxymethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate
CID 60911817
ethyl 5-(2-methylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate
CID 119969798
1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid
CID 122105623
ethyl 5-(dimethylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 51330519
(2S,3S)-1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122105369
ethyl 5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate
CID 115683085

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate (CID 63165064) is ethyl 5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1S(=O)(=O)N1CCC(N(C)C)C1.
What is the InChIKey of ethyl 5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate?
The InChIKey is BQMHWNGCYVQIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-4-20-12(17)10-7-13-14-11(10)21(18,19)16-6-5-9(8-16)15(2)3/h7,9H,4-6,8H2,1-3H3,(H,13,14).
What are the key properties of ethyl 5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate?
ethyl 5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate has a molecular weight of 316.38 g/mol, XLogP of -0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 63165064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).