methyl 5-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate

C12H12N4O5S — CID 19515974

IUPACmethyl 5-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C12H12N4O5S/c1-7-3-9(12(18)21-2)11(22-7)14-10(17)6-15-5-8(4-13-15)16(19)20/h3-5H,6H2,1-2H3,(H,14,17)
InChIKeyBFSWGTIGXPPBNG-UHFFFAOYSA-N
MW324.32 g/mol
LogP1.59
Rot. Bonds5

About methyl 5-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate

methyl 5-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 19515974) has the molecular formula C12H12N4O5S and a molecular weight of 324.32 g/mol. Its IUPAC name is methyl 5-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID19515974
Molecular FormulaC12H12N4O5S
Molecular Weight324.32 g/mol
Exact Mass324.05
IUPAC Namemethyl 5-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C12H12N4O5S/c1-7-3-9(12(18)21-2)11(22-7)14-10(17)6-15-5-8(4-13-15)16(19)20/h3-5H,6H2,1-2H3,(H,14,17)
InChIKeyBFSWGTIGXPPBNG-UHFFFAOYSA-N
XLogP1.59
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

methyl 1-ethyl-4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazole-3-carboxylate
CID 19516093
5-[[2-(4-nitropyrazol-1-yl)acetyl]amino]thiophene-2-carboxylic acid
CID 43474344
N-(4-methylphenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19579263
methyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 22194238
N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
N-(2,6-dibromo-4-nitrophenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19515910
methyl 3-(4-nitropyrazol-1-yl)propanoate
CID 4184227
1-methoxy-3-(4-nitropyrazol-1-yl)propan-2-one
CID 107507631
ethyl 5-methyl-2-[[2-(tetrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 60795222
ethyl 2-[[2-(3-aminopyrazol-1-yl)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 63618199
N-[(2-methylpropan-2-yl)oxy]-2-(4-nitropyrazol-1-yl)acetamide
CID 82726511
N-[(2R)-1-methoxypropan-2-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 35562414

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate (CID 19515974) is methyl 5-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=O)Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of methyl 5-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is BFSWGTIGXPPBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O5S/c1-7-3-9(12(18)21-2)11(22-7)14-10(17)6-15-5-8(4-13-15)16(19)20/h3-5H,6H2,1-2H3,(H,14,17).
What are the key properties of methyl 5-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate?
methyl 5-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 324.32 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19515974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).