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

C13H14N4O5S — CID 34000551

IUPACmethyl 3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H14N4O5S/c1-7-11(17(20)21)8(2)16(15-7)6-10(18)14-9-4-5-23-12(9)13(19)22-3/h4-5H,6H2,1-3H3,(H,14,18)
InChIKeyLFPMDZSJYGDPAS-UHFFFAOYSA-N
MW338.35 g/mol
LogP1.89
Rot. Bonds5

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

methyl 3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-2-carboxylate (PubChem CID 34000551) has the molecular formula C13H14N4O5S and a molecular weight of 338.35 g/mol. Its IUPAC name is methyl 3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-2-carboxylate
PubChem CID34000551
Molecular FormulaC13H14N4O5S
Molecular Weight338.35 g/mol
Exact Mass338.07
IUPAC Namemethyl 3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H14N4O5S/c1-7-11(17(20)21)8(2)16(15-7)6-10(18)14-9-4-5-23-12(9)13(19)22-3/h4-5H,6H2,1-3H3,(H,14,18)
InChIKeyLFPMDZSJYGDPAS-UHFFFAOYSA-N
XLogP1.89
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 51.89
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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 19580192
N-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 7277807
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 943228
methyl 3-[[2-(5-methyltetrazol-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 122146886
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 2528589
N-(2-butoxy-5-methoxyphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 35362555
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4130155
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2425463
N-(4-bromo-2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 29457248
methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 996301
4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 4826248
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-methylpyrazol-4-yl)acetamide
CID 32604098

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-2-carboxylate (CID 34000551) is methyl 3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of methyl 3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-2-carboxylate?
The InChIKey is LFPMDZSJYGDPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O5S/c1-7-11(17(20)21)8(2)16(15-7)6-10(18)14-9-4-5-23-12(9)13(19)22-3/h4-5H,6H2,1-3H3,(H,14,18).
What are the key properties of methyl 3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-2-carboxylate has a molecular weight of 338.35 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 34000551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).