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

C14H14N4O7S — CID 19478345

IUPACdimethyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)c2c([N+](=O)[O-])cnn2C)c(C(=O)OC)c1C
InChIInChI=1S/C14H14N4O7S/c1-6-8(13(20)24-3)12(26-10(6)14(21)25-4)16-11(19)9-7(18(22)23)5-15-17(9)2/h5H,1-4H3,(H,16,19)
InChIKeyJQFBGRUAZWVCDL-UHFFFAOYSA-N
MW382.35 g/mol
LogP1.52
Rot. Bonds5

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

dimethyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate (PubChem CID 19478345) has the molecular formula C14H14N4O7S and a molecular weight of 382.35 g/mol. Its IUPAC name is dimethyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
PubChem CID19478345
Molecular FormulaC14H14N4O7S
Molecular Weight382.35 g/mol
Exact Mass382.06
IUPAC Namedimethyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)c2c([N+](=O)[O-])cnn2C)c(C(=O)OC)c1C
InChIInChI=1S/C14H14N4O7S/c1-6-8(13(20)24-3)12(26-10(6)14(21)25-4)16-11(19)9-7(18(22)23)5-15-17(9)2/h5H,1-4H3,(H,16,19)
InChIKeyJQFBGRUAZWVCDL-UHFFFAOYSA-N
XLogP1.52
TPSA142.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 51.52
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

2-O-methyl 4-O-propyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19478351
dimethyl 5-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19476349
dimethyl 3-methyl-5-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19479533
2-O-ethyl 4-O-methyl 5-[(4-iodo-1-methylpyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19476073
methyl 4-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoate
CID 748650
2-O-methyl 4-O-propyl 5-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19480665
5-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494180
2-O-ethyl 4-O-methyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19263003
1-methyl-4-nitro-N-(2-nitrophenyl)pyrazole-5-carboxamide
CID 19478431
2-O-ethyl 4-O-methyl 3-methyl-5-[(2-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 995658
dimethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 3332536
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 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate (CID 19478345) is dimethyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)c2c([N+](=O)[O-])cnn2C)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate?
The InChIKey is JQFBGRUAZWVCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O7S/c1-6-8(13(20)24-3)12(26-10(6)14(21)25-4)16-11(19)9-7(18(22)23)5-15-17(9)2/h5H,1-4H3,(H,16,19).
What are the key properties of dimethyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate has a molecular weight of 382.35 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19478345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).