ethyl 2-[(3-amino-1,5-dimethylpyrazol-4-yl)sulfonyl-propan-2-ylamino]acetate

C12H22N4O4S — CID 105358639

IUPACethyl 2-[(3-amino-1,5-dimethylpyrazol-4-yl)sulfonyl-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(C)C)S(=O)(=O)c1c(N)nn(C)c1C
InChIInChI=1S/C12H22N4O4S/c1-6-20-10(17)7-16(8(2)3)21(18,19)11-9(4)15(5)14-12(11)13/h8H,6-7H2,1-5H3,(H2,13,14)
InChIKeyZALSLCRNLIQZLX-UHFFFAOYSA-N
MW318.40 g/mol
LogP0.27
Rot. Bonds6

About ethyl 2-[(3-amino-1,5-dimethylpyrazol-4-yl)sulfonyl-propan-2-ylamino]acetate

ethyl 2-[(3-amino-1,5-dimethylpyrazol-4-yl)sulfonyl-propan-2-ylamino]acetate (PubChem CID 105358639) has the molecular formula C12H22N4O4S and a molecular weight of 318.40 g/mol. Its IUPAC name is ethyl 2-[(3-amino-1,5-dimethylpyrazol-4-yl)sulfonyl-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-amino-1,5-dimethylpyrazol-4-yl)sulfonyl-propan-2-ylamino]acetate
PubChem CID105358639
Molecular FormulaC12H22N4O4S
Molecular Weight318.40 g/mol
Exact Mass318.14
IUPAC Nameethyl 2-[(3-amino-1,5-dimethylpyrazol-4-yl)sulfonyl-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(C)C)S(=O)(=O)c1c(N)nn(C)c1C
InChIInChI=1S/C12H22N4O4S/c1-6-20-10(17)7-16(8(2)3)21(18,19)11-9(4)15(5)14-12(11)13/h8H,6-7H2,1-5H3,(H2,13,14)
InChIKeyZALSLCRNLIQZLX-UHFFFAOYSA-N
XLogP0.27
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[(3-amino-1,5-dimethylpyrazol-4-yl)sulfonyl-ethylamino]acetate
CID 105358757
ethyl 2-[(3-amino-1-ethylpyrazol-4-yl)sulfonyl-propan-2-ylamino]acetate
CID 61125279
3-amino-N,N-diethyl-1,5-dimethylpyrazole-4-sulfonamide
CID 105357885
ethyl 2-[propan-2-yl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetate
CID 61021700
ethyl 2-[(5-methyl-1H-pyrazol-4-yl)sulfonyl-propan-2-ylamino]acetate
CID 54901433
3-amino-N-(2-hydroxy-3-methoxypropyl)-N,1,5-trimethylpyrazole-4-sulfonamide
CID 105358755
3-amino-N-ethyl-1,5-dimethyl-N-prop-2-ynylpyrazole-4-sulfonamide
CID 105359169
ethyl 2-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-(2-methylpropyl)amino]acetate
CID 61107552
3-[(3-amino-1,5-dimethylpyrazol-4-yl)sulfonyl-methylamino]-N-methylpropanamide
CID 106913926
ethyl 2-[tert-butylsulfonyl(propan-2-yl)amino]acetate
CID 62490262
ethyl 2-[(2-amino-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetate
CID 61127209
ethyl 2-[(6-chloro-3-pyridinyl)sulfonyl-propan-2-ylamino]acetate
CID 61047092

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-amino-1,5-dimethylpyrazol-4-yl)sulfonyl-propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[(3-amino-1,5-dimethylpyrazol-4-yl)sulfonyl-propan-2-ylamino]acetate (CID 105358639) is ethyl 2-[(3-amino-1,5-dimethylpyrazol-4-yl)sulfonyl-propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-amino-1,5-dimethylpyrazol-4-yl)sulfonyl-propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[(3-amino-1,5-dimethylpyrazol-4-yl)sulfonyl-propan-2-ylamino]acetate is CCOC(=O)CN(C(C)C)S(=O)(=O)c1c(N)nn(C)c1C.
What is the InChIKey of ethyl 2-[(3-amino-1,5-dimethylpyrazol-4-yl)sulfonyl-propan-2-ylamino]acetate?
The InChIKey is ZALSLCRNLIQZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O4S/c1-6-20-10(17)7-16(8(2)3)21(18,19)11-9(4)15(5)14-12(11)13/h8H,6-7H2,1-5H3,(H2,13,14).
What are the key properties of ethyl 2-[(3-amino-1,5-dimethylpyrazol-4-yl)sulfonyl-propan-2-ylamino]acetate?
ethyl 2-[(3-amino-1,5-dimethylpyrazol-4-yl)sulfonyl-propan-2-ylamino]acetate has a molecular weight of 318.40 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-amino-1,5-dimethylpyrazol-4-yl)sulfonyl-propan-2-ylamino]acetate is sourced from PubChem (CID 105358639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).