ethyl 5-amino-4-nitropyrazole-1-carboxylate

C6H8N4O4 — CID 171982552

IUPACethyl 5-amino-4-nitropyrazole-1-carboxylate
SMILESCCOC(=O)n1ncc([N+](=O)[O-])c1N
InChIInChI=1S/C6H8N4O4/c1-2-14-6(11)9-5(7)4(3-8-9)10(12)13/h3H,2,7H2,1H3
InChIKeyXOHLWQKUGKPFLY-UHFFFAOYSA-N
MW200.15 g/mol
LogP0.38
Rot. Bonds2

About ethyl 5-amino-4-nitropyrazole-1-carboxylate

ethyl 5-amino-4-nitropyrazole-1-carboxylate (PubChem CID 171982552) has the molecular formula C6H8N4O4 and a molecular weight of 200.15 g/mol. Its IUPAC name is ethyl 5-amino-4-nitropyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-nitropyrazole-1-carboxylate
PubChem CID171982552
Molecular FormulaC6H8N4O4
Molecular Weight200.15 g/mol
Exact Mass200.05
IUPAC Nameethyl 5-amino-4-nitropyrazole-1-carboxylate
SMILESCCOC(=O)n1ncc([N+](=O)[O-])c1N
InChIInChI=1S/C6H8N4O4/c1-2-14-6(11)9-5(7)4(3-8-9)10(12)13/h3H,2,7H2,1H3
InChIKeyXOHLWQKUGKPFLY-UHFFFAOYSA-N
XLogP0.38
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 50.38
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

5-methyl-4-nitropyrazole-1-carboxylic acid
CID 90039126
5-ethyl-1-methyl-4-nitropyrazole
CID 154882110
ethyl 1-(cyclopropylmethyl)-4-nitropyrazole-5-carboxylate
CID 70097090
ethyl (E)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]but-2-enoate
CID 19478495
1-(3-methylbut-2-enyl)-4-nitropyrazol-5-amine
CID 130674327
ethyl (2R)-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate
CID 19584451
4-nitro-1-propylpyrazol-5-amine;1-propylpyrazole-4,5-diamine
CID 160635766
ethyl (2R)-2-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate
CID 19568065
ethyl 5-aminoindazole-1-carboxylate
CID 119086804
methyl 2-(1-methyl-4-nitropyrazol-5-yl)acetate
CID 86713803
ethyl 5-amino-1-(4-chloro-3-nitrophenyl)sulfonylpyrazole-4-carboxylate
CID 2451192
ethyl 4-(6-amino-3-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 12919353

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-nitropyrazole-1-carboxylate?
The IUPAC name of ethyl 5-amino-4-nitropyrazole-1-carboxylate (CID 171982552) is ethyl 5-amino-4-nitropyrazole-1-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-nitropyrazole-1-carboxylate?
The canonical SMILES for ethyl 5-amino-4-nitropyrazole-1-carboxylate is CCOC(=O)n1ncc([N+](=O)[O-])c1N.
What is the InChIKey of ethyl 5-amino-4-nitropyrazole-1-carboxylate?
The InChIKey is XOHLWQKUGKPFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O4/c1-2-14-6(11)9-5(7)4(3-8-9)10(12)13/h3H,2,7H2,1H3.
What are the key properties of ethyl 5-amino-4-nitropyrazole-1-carboxylate?
ethyl 5-amino-4-nitropyrazole-1-carboxylate has a molecular weight of 200.15 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-nitropyrazole-1-carboxylate is sourced from PubChem (CID 171982552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).