ethyl 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate

C11H18N4O4 — CID 66014588

IUPACethyl 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate
SMILESCCOC(=O)C(C)Nc1c([N+](=O)[O-])c(CC)nn1C
InChIInChI=1S/C11H18N4O4/c1-5-8-9(15(17)18)10(14(4)13-8)12-7(3)11(16)19-6-2/h7,12H,5-6H2,1-4H3
InChIKeyDSXWKTNNFWNWJV-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.25
Rot. Bonds6

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

ethyl 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate (PubChem CID 66014588) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is ethyl 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate
PubChem CID66014588
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Nameethyl 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate
SMILESCCOC(=O)C(C)Nc1c([N+](=O)[O-])c(CC)nn1C
InChIInChI=1S/C11H18N4O4/c1-5-8-9(15(17)18)10(14(4)13-8)12-7(3)11(16)19-6-2/h7,12H,5-6H2,1-4H3
InChIKeyDSXWKTNNFWNWJV-UHFFFAOYSA-N
XLogP1.25
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-1-ol
CID 79246133
N-methyl-2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide
CID 66018839
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-N-propylpropanamide
CID 66019999
3-ethyl-1-methyl-N-(6-methylheptan-2-yl)-4-nitropyrazol-5-amine
CID 66016186
3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-2-hydroxypropanamide
CID 106170710
methyl 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate
CID 66015783
3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]butanoic acid
CID 66016089
N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 66015633
3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-N,N-dimethylpropanamide
CID 66015582
3-ethyl-1-methyl-4-nitro-N-(1-phenylpropan-2-yl)pyrazol-5-amine
CID 66016394
3-ethyl-1-methyl-4-nitro-N-(2,3,3-trimethylbutyl)pyrazol-5-amine
CID 83093739
2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butanoic acid
CID 66013959

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate?
The IUPAC name of ethyl 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate (CID 66014588) is ethyl 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate?
The canonical SMILES for ethyl 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate is CCOC(=O)C(C)Nc1c([N+](=O)[O-])c(CC)nn1C.
What is the InChIKey of ethyl 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate?
The InChIKey is DSXWKTNNFWNWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-5-8-9(15(17)18)10(14(4)13-8)12-7(3)11(16)19-6-2/h7,12H,5-6H2,1-4H3.
What are the key properties of ethyl 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate?
ethyl 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate has a molecular weight of 270.29 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate is sourced from PubChem (CID 66014588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).