methyl 2-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]acetate

C9H12N4O5 — CID 19476462

IUPACmethyl 2-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]acetate
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)NCC(=O)OC
InChIInChI=1S/C9H12N4O5/c1-3-12-8(6(4-11-12)13(16)17)9(15)10-5-7(14)18-2/h4H,3,5H2,1-2H3,(H,10,15)
InChIKeyJCRIEIVMQPOHOD-UHFFFAOYSA-N
MW256.22 g/mol
LogP-0.29
Rot. Bonds5

About methyl 2-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]acetate

methyl 2-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]acetate (PubChem CID 19476462) has the molecular formula C9H12N4O5 and a molecular weight of 256.22 g/mol. Its IUPAC name is methyl 2-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]acetate
PubChem CID19476462
Molecular FormulaC9H12N4O5
Molecular Weight256.22 g/mol
Exact Mass256.08
IUPAC Namemethyl 2-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]acetate
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)NCC(=O)OC
InChIInChI=1S/C9H12N4O5/c1-3-12-8(6(4-11-12)13(16)17)9(15)10-5-7(14)18-2/h4H,3,5H2,1-2H3,(H,10,15)
InChIKeyJCRIEIVMQPOHOD-UHFFFAOYSA-N
XLogP-0.29
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 5-0.29
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

1-ethyl-N-(2-methylpropyl)-4-nitropyrazole-5-carboxamide
CID 19476369
N-[3-(dimethylamino)propyl]-1-ethyl-4-nitropyrazole-5-carboxamide
CID 19476403
N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-5-carboxamide
CID 1084310
1-ethyl-N-[(2-fluorophenyl)methyl]-4-nitropyrazole-5-carboxamide
CID 1224594
N-(4-tert-butylcyclohexyl)-1-ethyl-4-nitropyrazole-5-carboxamide
CID 19575478
dimethyl 5-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19476349
1-ethyl-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-4-nitropyrazole-5-carboxamide
CID 19476569
1-ethyl-N-(2-hydroxy-4-nitrophenyl)-4-nitropyrazole-5-carboxamide
CID 19476589
1-ethyl-4-nitro-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-5-carboxamide
CID 51390208
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-5-carboxamide
CID 19507703
methyl 2-(1-methyl-4-nitropyrazol-5-yl)acetate
CID 86713803
1-ethyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]-4-nitropyrazole-5-carboxamide
CID 51616577

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]acetate?
The IUPAC name of methyl 2-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]acetate (CID 19476462) is methyl 2-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]acetate.
What is the SMILES notation for methyl 2-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]acetate?
The canonical SMILES for methyl 2-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]acetate is CCn1ncc([N+](=O)[O-])c1C(=O)NCC(=O)OC.
What is the InChIKey of methyl 2-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]acetate?
The InChIKey is JCRIEIVMQPOHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O5/c1-3-12-8(6(4-11-12)13(16)17)9(15)10-5-7(14)18-2/h4H,3,5H2,1-2H3,(H,10,15).
What are the key properties of methyl 2-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]acetate?
methyl 2-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]acetate has a molecular weight of 256.22 g/mol, XLogP of -0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]acetate is sourced from PubChem (CID 19476462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).