dimethyl 5-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate

C15H16N4O7S — CID 19476349

IUPACdimethyl 5-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)Nc1sc(C(=O)OC)c(C)c1C(=O)OC
InChIInChI=1S/C15H16N4O7S/c1-5-18-10(8(6-16-18)19(23)24)12(20)17-13-9(14(21)25-3)7(2)11(27-13)15(22)26-4/h6H,5H2,1-4H3,(H,17,20)
InChIKeyAUDWHMOQGORWSO-UHFFFAOYSA-N
MW396.38 g/mol
LogP2.01
Rot. Bonds6

About dimethyl 5-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19476349) has the molecular formula C15H16N4O7S and a molecular weight of 396.38 g/mol. Its IUPAC name is dimethyl 5-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19476349
Molecular FormulaC15H16N4O7S
Molecular Weight396.38 g/mol
Exact Mass396.07
IUPAC Namedimethyl 5-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)Nc1sc(C(=O)OC)c(C)c1C(=O)OC
InChIInChI=1S/C15H16N4O7S/c1-5-18-10(8(6-16-18)19(23)24)12(20)17-13-9(14(21)25-3)7(2)11(27-13)15(22)26-4/h6H,5H2,1-4H3,(H,17,20)
InChIKeyAUDWHMOQGORWSO-UHFFFAOYSA-N
XLogP2.01
TPSA142.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

dimethyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19478345
2-O-methyl 4-O-propyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19478351
dimethyl 3-methyl-5-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19479533
2-O-ethyl 4-O-methyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19263003
2-O-ethyl 4-O-propyl 5-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19476641
2-O-methyl 4-O-propyl 5-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19480665
methyl 2-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]acetate
CID 19476462
2-O-ethyl 4-O-methyl 5-[(4-iodo-1-methylpyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19476073
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 19539051
1-ethyl-N-(2-methylpropyl)-4-nitropyrazole-5-carboxamide
CID 19476369
diethyl 5-[(2-ethylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19475277
2-O-methyl 4-O-propyl 3-methyl-5-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 19539789

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate (CID 19476349) is dimethyl 5-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate is CCn1ncc([N+](=O)[O-])c1C(=O)Nc1sc(C(=O)OC)c(C)c1C(=O)OC.
What is the InChIKey of dimethyl 5-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is AUDWHMOQGORWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O7S/c1-5-18-10(8(6-16-18)19(23)24)12(20)17-13-9(14(21)25-3)7(2)11(27-13)15(22)26-4/h6H,5H2,1-4H3,(H,17,20).
What are the key properties of dimethyl 5-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 396.38 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19476349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).