ethyl 5-acetyl-2-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate

C20H22N6O6S — CID 19264824

IUPACethyl 5-acetyl-2-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccn(Cn3nc(C)c([N+](=O)[O-])c3C)n2)sc(C(C)=O)c1C
InChIInChI=1S/C20H22N6O6S/c1-6-32-20(29)15-10(2)17(13(5)27)33-19(15)21-18(28)14-7-8-24(23-14)9-25-12(4)16(26(30)31)11(3)22-25/h7-8H,6,9H2,1-5H3,(H,21,28)
InChIKeyUNAORYPNFVULLZ-UHFFFAOYSA-N
MW474.50 g/mol
LogP3.11
Rot. Bonds8

About ethyl 5-acetyl-2-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 19264824) has the molecular formula C20H22N6O6S and a molecular weight of 474.50 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID19264824
Molecular FormulaC20H22N6O6S
Molecular Weight474.50 g/mol
Exact Mass474.13
IUPAC Nameethyl 5-acetyl-2-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccn(Cn3nc(C)c([N+](=O)[O-])c3C)n2)sc(C(C)=O)c1C
InChIInChI=1S/C20H22N6O6S/c1-6-32-20(29)15-10(2)17(13(5)27)33-19(15)21-18(28)14-7-8-24(23-14)9-25-12(4)16(26(30)31)11(3)22-25/h7-8H,6,9H2,1-5H3,(H,21,28)
InChIKeyUNAORYPNFVULLZ-UHFFFAOYSA-N
XLogP3.11
TPSA151.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 5-acetyl-2-[[1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19271996
ethyl 5-acetyl-4-methyl-2-[(1-methylpyrazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 19262460
ethyl 5-acetyl-2-[[(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-4-methylthiophene-3-carboxylate
CID 27151226
ethyl 5-acetyl-4-methyl-2-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
CID 19268965
1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-ethylphenyl)pyrazole-3-carboxamide
CID 19264817
propyl 2-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19264216
ethyl 4,5-dimethyl-2-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
CID 19265766
ethyl 5-acetyl-4-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 2235627
ethyl 5-carbamoyl-2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
CID 19557750
1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 102534000
1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19265053
ethyl 2-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19264197

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate (CID 19264824) is ethyl 5-acetyl-2-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccn(Cn3nc(C)c([N+](=O)[O-])c3C)n2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is UNAORYPNFVULLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O6S/c1-6-32-20(29)15-10(2)17(13(5)27)33-19(15)21-18(28)14-7-8-24(23-14)9-25-12(4)16(26(30)31)11(3)22-25/h7-8H,6,9H2,1-5H3,(H,21,28).
What are the key properties of ethyl 5-acetyl-2-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 474.50 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19264824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).