ethyl (2R)-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate

C11H16N4O5S — CID 19584451

IUPACethyl (2R)-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)Cn1ncc([N+](=O)[O-])c1C
InChIInChI=1S/C11H16N4O5S/c1-3-20-11(17)8(6-21)13-10(16)5-14-7(2)9(4-12-14)15(18)19/h4,8,21H,3,5-6H2,1-2H3,(H,13,16)/t8-/m0/s1
InChIKeySTKYUKPWNQRIEH-QMMMGPOBSA-N
MW316.34 g/mol
LogP0.08
Rot. Bonds7

About ethyl (2R)-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate

ethyl (2R)-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate (PubChem CID 19584451) has the molecular formula C11H16N4O5S and a molecular weight of 316.34 g/mol. Its IUPAC name is ethyl (2R)-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate
PubChem CID19584451
Molecular FormulaC11H16N4O5S
Molecular Weight316.34 g/mol
Exact Mass316.08
IUPAC Nameethyl (2R)-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)Cn1ncc([N+](=O)[O-])c1C
InChIInChI=1S/C11H16N4O5S/c1-3-20-11(17)8(6-21)13-10(16)5-14-7(2)9(4-12-14)15(18)19/h4,8,21H,3,5-6H2,1-2H3,(H,13,16)/t8-/m0/s1
InChIKeySTKYUKPWNQRIEH-QMMMGPOBSA-N
XLogP0.08
TPSA116.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate
CID 19568065
ethyl (2R)-2-[[2-(4-chloro-5-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate
CID 19520618
N-(4-methyl-3,5-dinitrophenyl)-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522574
ethyl (2R)-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]-3-sulfanylpropanoate
CID 19479562
tert-butyl 2-(5-methyl-4-nitropyrazol-1-yl)acetate
CID 169448587
ethyl (2R)-2-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate
CID 19516858
N-[2-(difluoromethoxy)-4-methylphenyl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522526
4-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]butanoyl chloride
CID 19522471
ethyl 4-[2-[3-methyl-4-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19522677
ethane;ethyl (2R)-2-(propanoylamino)-3-sulfanylpropanoate
CID 145330835
N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522617
ethyl (2R)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate
CID 19473969

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate (CID 19584451) is ethyl (2R)-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate is CCOC(=O)[C@H](CS)NC(=O)Cn1ncc([N+](=O)[O-])c1C.
What is the InChIKey of ethyl (2R)-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate?
The InChIKey is STKYUKPWNQRIEH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16N4O5S/c1-3-20-11(17)8(6-21)13-10(16)5-14-7(2)9(4-12-14)15(18)19/h4,8,21H,3,5-6H2,1-2H3,(H,13,16)/t8-/m0/s1.
What are the key properties of ethyl (2R)-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate?
ethyl (2R)-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate has a molecular weight of 316.34 g/mol, XLogP of 0.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 19584451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).