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

C12H18N4O5S — CID 19568065

IUPACethyl (2R)-2-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)CCn1ncc([N+](=O)[O-])c1C
InChIInChI=1S/C12H18N4O5S/c1-3-21-12(18)9(7-22)14-11(17)4-5-15-8(2)10(6-13-15)16(19)20/h6,9,22H,3-5,7H2,1-2H3,(H,14,17)/t9-/m0/s1
InChIKeyISBDEXNTBIWWHT-VIFPVBQESA-N
MW330.37 g/mol
LogP0.47
Rot. Bonds8

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

ethyl (2R)-2-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate (PubChem CID 19568065) has the molecular formula C12H18N4O5S and a molecular weight of 330.37 g/mol. Its IUPAC name is ethyl (2R)-2-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate
PubChem CID19568065
Molecular FormulaC12H18N4O5S
Molecular Weight330.37 g/mol
Exact Mass330.10
IUPAC Nameethyl (2R)-2-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)CCn1ncc([N+](=O)[O-])c1C
InChIInChI=1S/C12H18N4O5S/c1-3-21-12(18)9(7-22)14-11(17)4-5-15-8(2)10(6-13-15)16(19)20/h6,9,22H,3-5,7H2,1-2H3,(H,14,17)/t9-/m0/s1
InChIKeyISBDEXNTBIWWHT-VIFPVBQESA-N
XLogP0.47
TPSA116.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 50.47
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-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate
CID 19584451
N-[1-(dipentylamino)propan-2-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 4772547
N-(4-methyl-3,5-dinitrophenyl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19568150
dimethyl 5-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]benzene-1,3-dicarboxylate
CID 19567985
ethyl (2R)-2-[[2-(4-chloro-5-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate
CID 19520618
3-(5-methyl-4-nitropyrazol-1-yl)-N-(2-nitrophenyl)propanamide
CID 19568122
3-(5-methyl-4-nitropyrazol-1-yl)-N-(4-phenylphenyl)propanamide
CID 19568070
ethyl (2R)-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]-3-sulfanylpropanoate
CID 19479562
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 4866924
N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19294288
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 4770962
1-methyl-4-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylic acid
CID 19406107

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate (CID 19568065) is ethyl (2R)-2-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate is CCOC(=O)[C@H](CS)NC(=O)CCn1ncc([N+](=O)[O-])c1C.
What is the InChIKey of ethyl (2R)-2-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate?
The InChIKey is ISBDEXNTBIWWHT-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N4O5S/c1-3-21-12(18)9(7-22)14-11(17)4-5-15-8(2)10(6-13-15)16(19)20/h6,9,22H,3-5,7H2,1-2H3,(H,14,17)/t9-/m0/s1.
What are the key properties of ethyl (2R)-2-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate?
ethyl (2R)-2-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate has a molecular weight of 330.37 g/mol, XLogP of 0.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate is sourced from PubChem (CID 19568065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).