ethyl 5-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate

C18H20N4O6 — CID 97246872

IUPACethyl 5-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)C(=O)N[C@H](C)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N4O6/c1-4-26-18(25)12-8-19-22(3)15(12)21-17(24)16(23)20-10(2)11-5-6-13-14(7-11)28-9-27-13/h5-8,10H,4,9H2,1-3H3,(H,20,23)(H,21,24)/t10-/m1/s1
InChIKeyGBMZEMPRPDGZKR-SNVBAGLBSA-N
MW388.38 g/mol
LogP1.14
Rot. Bonds5

About ethyl 5-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate

ethyl 5-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate (PubChem CID 97246872) has the molecular formula C18H20N4O6 and a molecular weight of 388.38 g/mol. Its IUPAC name is ethyl 5-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate
PubChem CID97246872
Molecular FormulaC18H20N4O6
Molecular Weight388.38 g/mol
Exact Mass388.14
IUPAC Nameethyl 5-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)C(=O)N[C@H](C)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N4O6/c1-4-26-18(25)12-8-19-22(3)15(12)21-17(24)16(23)20-10(2)11-5-6-13-14(7-11)28-9-27-13/h5-8,10H,4,9H2,1-3H3,(H,20,23)(H,21,24)/t10-/m1/s1
InChIKeyGBMZEMPRPDGZKR-SNVBAGLBSA-N
XLogP1.14
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 5-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate with MolForge

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Related Compounds

[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8817273
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
CID 8904800
ethyl 4-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 35062161
ethyl 5-(3,3-diphenylpropanoylamino)-1-methylpyrazole-4-carboxylate
CID 108738872
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 16523677
(2S,3S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylpentanamide
CID 61178175
ethyl 5-[[2-[1-(4-chlorophenyl)ethyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate
CID 56578952
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 16524537
ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate
CID 60785863
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775944
(2R)-2-amino-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]propanamide
CID 93043833

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate (CID 97246872) is ethyl 5-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)C(=O)N[C@H](C)c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 5-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate?
The InChIKey is GBMZEMPRPDGZKR-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H20N4O6/c1-4-26-18(25)12-8-19-22(3)15(12)21-17(24)16(23)20-10(2)11-5-6-13-14(7-11)28-9-27-13/h5-8,10H,4,9H2,1-3H3,(H,20,23)(H,21,24)/t10-/m1/s1.
What are the key properties of ethyl 5-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate?
ethyl 5-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 388.38 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 97246872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).