dimethyl 5-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C16H16F2N4O7S — CID 19529017

IUPACdimethyl 5-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)Cn2nc(C(F)F)c([N+](=O)[O-])c2C)c(C(=O)OC)c1C
InChIInChI=1S/C16H16F2N4O7S/c1-6-9(15(24)28-3)14(30-12(6)16(25)29-4)19-8(23)5-21-7(2)11(22(26)27)10(20-21)13(17)18/h13H,5H2,1-4H3,(H,19,23)
InChIKeyWECJYKXPTGPMFY-UHFFFAOYSA-N
MW446.39 g/mol
LogP2.62
Rot. Bonds7

About dimethyl 5-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19529017) has the molecular formula C16H16F2N4O7S and a molecular weight of 446.39 g/mol. Its IUPAC name is dimethyl 5-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19529017
Molecular FormulaC16H16F2N4O7S
Molecular Weight446.39 g/mol
Exact Mass446.07
IUPAC Namedimethyl 5-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)Cn2nc(C(F)F)c([N+](=O)[O-])c2C)c(C(=O)OC)c1C
InChIInChI=1S/C16H16F2N4O7S/c1-6-9(15(24)28-3)14(30-12(6)16(25)29-4)19-8(23)5-21-7(2)11(22(26)27)10(20-21)13(17)18/h13H,5H2,1-4H3,(H,19,23)
InChIKeyWECJYKXPTGPMFY-UHFFFAOYSA-N
XLogP2.62
TPSA142.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 52.62
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 5-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19530182
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 19524238
2-O-methyl 4-O-propyl 5-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19529319
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide
CID 19529152
N-(4-acetamidophenyl)-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19528981
2-O-methyl 4-O-propyl 3-methyl-5-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 19521250
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(2-hydroxyethyl)acetamide
CID 19529035
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide
CID 19346261
N-(3-chloro-2-methylphenyl)-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19528963
methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 996301
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 19529197
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19402173

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 19529017) is dimethyl 5-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)Cn2nc(C(F)F)c([N+](=O)[O-])c2C)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is WECJYKXPTGPMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O7S/c1-6-9(15(24)28-3)14(30-12(6)16(25)29-4)19-8(23)5-21-7(2)11(22(26)27)10(20-21)13(17)18/h13H,5H2,1-4H3,(H,19,23).
What are the key properties of dimethyl 5-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 446.39 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19529017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).