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

C14H14BrN5O6S — CID 19567762

IUPACmethyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCn2cc(Br)c([N+](=O)[O-])n2)sc(C(N)=O)c1C
InChIInChI=1S/C14H14BrN5O6S/c1-6-9(14(23)26-2)13(27-10(6)11(16)22)17-8(21)3-4-19-5-7(15)12(18-19)20(24)25/h5H,3-4H2,1-2H3,(H2,16,22)(H,17,21)
InChIKeyYWYUJVKCAVINLB-UHFFFAOYSA-N
MW460.27 g/mol
LogP1.84
Rot. Bonds7

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

methyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate (PubChem CID 19567762) has the molecular formula C14H14BrN5O6S and a molecular weight of 460.27 g/mol. Its IUPAC name is methyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
PubChem CID19567762
Molecular FormulaC14H14BrN5O6S
Molecular Weight460.27 g/mol
Exact Mass458.98
IUPAC Namemethyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCn2cc(Br)c([N+](=O)[O-])n2)sc(C(N)=O)c1C
InChIInChI=1S/C14H14BrN5O6S/c1-6-9(14(23)26-2)13(27-10(6)11(16)22)17-8(21)3-4-19-5-7(15)12(18-19)20(24)25/h5H,3-4H2,1-2H3,(H2,16,22)(H,17,21)
InChIKeyYWYUJVKCAVINLB-UHFFFAOYSA-N
XLogP1.84
TPSA159.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.27
LogP ≤ 51.84
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

ethyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19567748
methyl 5-carbamoyl-2-[3-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
CID 19558064
2-O-methyl 4-O-propyl 5-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19561991
2-O-methyl 4-O-propyl 3-methyl-5-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 19539789
dimethyl 5-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19543979
ethyl 5-carbamoyl-2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
CID 19557750
ethyl 2-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19517144
2-O-ethyl 4-O-methyl 3-methyl-5-[3-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 19559592
methyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
CID 19528202
3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 47350149
3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19567951
propyl 5-carbamoyl-2-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19516215

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate (CID 19567762) is methyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCn2cc(Br)c([N+](=O)[O-])n2)sc(C(N)=O)c1C.
What is the InChIKey of methyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The InChIKey is YWYUJVKCAVINLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5O6S/c1-6-9(14(23)26-2)13(27-10(6)11(16)22)17-8(21)3-4-19-5-7(15)12(18-19)20(24)25/h5H,3-4H2,1-2H3,(H2,16,22)(H,17,21).
What are the key properties of methyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
methyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate has a molecular weight of 460.27 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19567762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).