ethyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate

C13H16N6O5 — CID 19263185

IUPACethyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)c1nn(CC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N6O5/c1-4-18-7-9(19(22)23)10(16-18)12(20)15-11-8(6-14-17(11)3)13(21)24-5-2/h6-7H,4-5H2,1-3H3,(H,15,20)
InChIKeyHTBOEYMYVBJRDQ-UHFFFAOYSA-N
MW336.31 g/mol
LogP0.97
Rot. Bonds6

About ethyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate

ethyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate (PubChem CID 19263185) has the molecular formula C13H16N6O5 and a molecular weight of 336.31 g/mol. Its IUPAC name is ethyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
PubChem CID19263185
Molecular FormulaC13H16N6O5
Molecular Weight336.31 g/mol
Exact Mass336.12
IUPAC Nameethyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)c1nn(CC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N6O5/c1-4-18-7-9(19(22)23)10(16-18)12(20)15-11-8(6-14-17(11)3)13(21)24-5-2/h6-7H,4-5H2,1-3H3,(H,15,20)
InChIKeyHTBOEYMYVBJRDQ-UHFFFAOYSA-N
XLogP0.97
TPSA134.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

ethyl 5-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19263477
ethyl 5-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-1-phenylpyrazole-4-carboxylate
CID 19263890
ethyl 5-[(1,3-dimethylpyrazole-4-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19474982
ethyl 5-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19266324
ethyl 1-methyl-5-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazole-4-carboxylate
CID 19271571
3-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid
CID 2811391
2-O-ethyl 4-O-methyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19263003
ethyl 5-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1-methylpyrazole-4-carboxylate
CID 19515846
ethyl 1-methyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]pyrazole-4-carboxylate
CID 19553613
ethyl 5-[(4,5-dibromo-1H-pyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19508632
ethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate
CID 19268377
ethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19475977

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate (CID 19263185) is ethyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)c1nn(CC)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate?
The InChIKey is HTBOEYMYVBJRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O5/c1-4-18-7-9(19(22)23)10(16-18)12(20)15-11-8(6-14-17(11)3)13(21)24-5-2/h6-7H,4-5H2,1-3H3,(H,15,20).
What are the key properties of ethyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate?
ethyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 336.31 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 19263185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).