propyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-3-carboxylate

C16H19N5O6S — CID 19479541

IUPACpropyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2[nH]ncc2[N+](=O)[O-])sc(C(=O)N(C)C)c1C
InChIInChI=1S/C16H19N5O6S/c1-5-6-27-16(24)10-8(2)12(15(23)20(3)4)28-14(10)18-13(22)11-9(21(25)26)7-17-19-11/h7H,5-6H2,1-4H3,(H,17,19)(H,18,22)
InChIKeyLFNLMMOOGDBVGT-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.21
Rot. Bonds7

About propyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-3-carboxylate

propyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 19479541) has the molecular formula C16H19N5O6S and a molecular weight of 409.42 g/mol. Its IUPAC name is propyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-3-carboxylate
PubChem CID19479541
Molecular FormulaC16H19N5O6S
Molecular Weight409.42 g/mol
Exact Mass409.11
IUPAC Namepropyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2[nH]ncc2[N+](=O)[O-])sc(C(=O)N(C)C)c1C
InChIInChI=1S/C16H19N5O6S/c1-5-6-27-16(24)10-8(2)12(15(23)20(3)4)28-14(10)18-13(22)11-9(21(25)26)7-17-19-11/h7H,5-6H2,1-4H3,(H,17,19)(H,18,22)
InChIKeyLFNLMMOOGDBVGT-UHFFFAOYSA-N
XLogP2.21
TPSA147.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.21
H-Bond Donors ≤ 52
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

dimethyl 3-methyl-5-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19479533
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19479531
propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 19522449
2-O-ethyl 4-O-propyl 5-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19511252
propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thiophene-3-carboxylate
CID 19568219
propyl 2-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19509367
2-O-methyl 4-O-propyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19478351
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(2-nitrophenyl)carbamoylamino]thiophene-3-carboxylate
CID 46506432
propyl 2-[2-(4-bromopyrazol-1-yl)propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19537525
propyl 2-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19570146
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 5044176
propyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
CID 19528182

Frequently Asked Questions

What is the IUPAC name of propyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of propyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-3-carboxylate (CID 19479541) is propyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for propyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for propyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)c2[nH]ncc2[N+](=O)[O-])sc(C(=O)N(C)C)c1C.
What is the InChIKey of propyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is LFNLMMOOGDBVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O6S/c1-5-6-27-16(24)10-8(2)12(15(23)20(3)4)28-14(10)18-13(22)11-9(21(25)26)7-17-19-11/h7H,5-6H2,1-4H3,(H,17,19)(H,18,22).
What are the key properties of propyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-3-carboxylate?
propyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 409.42 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 19479541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).