ethyl 2-[(1-methyl-3-methylsulfanylpyrazole-4-carbonyl)amino]propanoate

C11H17N3O3S — CID 75440865

IUPACethyl 2-[(1-methyl-3-methylsulfanylpyrazole-4-carbonyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1cn(C)nc1SC
InChIInChI=1S/C11H17N3O3S/c1-5-17-11(16)7(2)12-9(15)8-6-14(3)13-10(8)18-4/h6-7H,5H2,1-4H3,(H,12,15)
InChIKeyXXKPYHLIOBWUHN-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.82
Rot. Bonds5

About ethyl 2-[(1-methyl-3-methylsulfanylpyrazole-4-carbonyl)amino]propanoate

ethyl 2-[(1-methyl-3-methylsulfanylpyrazole-4-carbonyl)amino]propanoate (PubChem CID 75440865) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is ethyl 2-[(1-methyl-3-methylsulfanylpyrazole-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(1-methyl-3-methylsulfanylpyrazole-4-carbonyl)amino]propanoate
PubChem CID75440865
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Nameethyl 2-[(1-methyl-3-methylsulfanylpyrazole-4-carbonyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1cn(C)nc1SC
InChIInChI=1S/C11H17N3O3S/c1-5-17-11(16)7(2)12-9(15)8-6-14(3)13-10(8)18-4/h6-7H,5H2,1-4H3,(H,12,15)
InChIKeyXXKPYHLIOBWUHN-UHFFFAOYSA-N
XLogP0.82
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Diethyl 2-[(1-methylpyrazole-4-carbonyl)amino]propanedioate
CID 33247932
ethyl (2R)-2-[(1-ethylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate
CID 19281023
ethyl (2R)-2-[(1-methylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate
CID 19474549
ethyl (2R)-2-[3-(4-methylpyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate
CID 19559629
2-[4-(3-Ethoxypropylcarbamoyl)pyrazol-1-yl]propanoic acid
CID 19622068
(2R)-2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 28742405
(2S)-2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 28742407
2-[(1-Methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 43208954
Ethyl 2-[(1-methylpyrazole-4-carbonyl)amino]acetate
CID 47257276
methyl (2S)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]propanoate
CID 47337823
Methyl 2-[(1-methylpyrazole-4-carbonyl)amino]propanoate
CID 60668988
Ethyl 2-[(1-methylpyrazole-4-carbonyl)amino]propanoate
CID 61343872

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-methyl-3-methylsulfanylpyrazole-4-carbonyl)amino]propanoate?
The IUPAC name of ethyl 2-[(1-methyl-3-methylsulfanylpyrazole-4-carbonyl)amino]propanoate (CID 75440865) is ethyl 2-[(1-methyl-3-methylsulfanylpyrazole-4-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(1-methyl-3-methylsulfanylpyrazole-4-carbonyl)amino]propanoate?
The canonical SMILES for ethyl 2-[(1-methyl-3-methylsulfanylpyrazole-4-carbonyl)amino]propanoate is CCOC(=O)C(C)NC(=O)c1cn(C)nc1SC.
What is the InChIKey of ethyl 2-[(1-methyl-3-methylsulfanylpyrazole-4-carbonyl)amino]propanoate?
The InChIKey is XXKPYHLIOBWUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-5-17-11(16)7(2)12-9(15)8-6-14(3)13-10(8)18-4/h6-7H,5H2,1-4H3,(H,12,15).
What are the key properties of ethyl 2-[(1-methyl-3-methylsulfanylpyrazole-4-carbonyl)amino]propanoate?
ethyl 2-[(1-methyl-3-methylsulfanylpyrazole-4-carbonyl)amino]propanoate has a molecular weight of 271.34 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-methyl-3-methylsulfanylpyrazole-4-carbonyl)amino]propanoate is sourced from PubChem (CID 75440865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).