ethyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate

C15H16BrN5O6S — CID 19567748

IUPACethyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCn2cc(Br)c([N+](=O)[O-])n2)sc(C(N)=O)c1C
InChIInChI=1S/C15H16BrN5O6S/c1-3-27-15(24)10-7(2)11(12(17)23)28-14(10)18-9(22)4-5-20-6-8(16)13(19-20)21(25)26/h6H,3-5H2,1-2H3,(H2,17,23)(H,18,22)
InChIKeyRLRQIQFTJQIZCP-UHFFFAOYSA-N
MW474.29 g/mol
LogP2.23
Rot. Bonds8

About ethyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate

ethyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate (PubChem CID 19567748) has the molecular formula C15H16BrN5O6S and a molecular weight of 474.29 g/mol. Its IUPAC name is ethyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
PubChem CID19567748
Molecular FormulaC15H16BrN5O6S
Molecular Weight474.29 g/mol
Exact Mass473.00
IUPAC Nameethyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCn2cc(Br)c([N+](=O)[O-])n2)sc(C(N)=O)c1C
InChIInChI=1S/C15H16BrN5O6S/c1-3-27-15(24)10-7(2)11(12(17)23)28-14(10)18-9(22)4-5-20-6-8(16)13(19-20)21(25)26/h6H,3-5H2,1-2H3,(H2,17,23)(H,18,22)
InChIKeyRLRQIQFTJQIZCP-UHFFFAOYSA-N
XLogP2.23
TPSA159.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.29
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19567762
ethyl 5-carbamoyl-2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
CID 19557750
methyl 5-carbamoyl-2-[3-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
CID 19558064
ethyl 2-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19517144
2-O-methyl 4-O-propyl 5-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19561991
ethyl 2-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19559910
2-O-methyl 4-O-propyl 3-methyl-5-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 19539789
2-[3-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492113
1-[3-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470567
3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19567951
2-O-ethyl 4-O-propan-2-yl 5-[3-(4-iodo-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19549870
diethyl 3-methyl-5-[[2-(4-nitroimidazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 3103707

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate (CID 19567748) is ethyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCn2cc(Br)c([N+](=O)[O-])n2)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The InChIKey is RLRQIQFTJQIZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN5O6S/c1-3-27-15(24)10-7(2)11(12(17)23)28-14(10)18-9(22)4-5-20-6-8(16)13(19-20)21(25)26/h6H,3-5H2,1-2H3,(H2,17,23)(H,18,22).
What are the key properties of ethyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
ethyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate has a molecular weight of 474.29 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19567748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).