diethyl 5-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate

C22H22N4O7S — CID 4263974

IUPACdiethyl 5-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc([N+](=O)[O-])nn2Cc2ccccc2)c(C(=O)OCC)c1C
InChIInChI=1S/C22H22N4O7S/c1-4-32-21(28)17-13(3)18(22(29)33-5-2)34-20(17)23-19(27)15-11-16(26(30)31)24-25(15)12-14-9-7-6-8-10-14/h6-11H,4-5,12H2,1-3H3,(H,23,27)
InChIKeyXQXWRUCGIYBYFB-UHFFFAOYSA-N
MW486.51 g/mol
LogP3.82
Rot. Bonds9

About diethyl 5-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 4263974) has the molecular formula C22H22N4O7S and a molecular weight of 486.51 g/mol. Its IUPAC name is diethyl 5-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID4263974
Molecular FormulaC22H22N4O7S
Molecular Weight486.51 g/mol
Exact Mass486.12
IUPAC Namediethyl 5-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc([N+](=O)[O-])nn2Cc2ccccc2)c(C(=O)OCC)c1C
InChIInChI=1S/C22H22N4O7S/c1-4-32-21(28)17-13(3)18(22(29)33-5-2)34-20(17)23-19(27)15-11-16(26(30)31)24-25(15)12-14-9-7-6-8-10-14/h6-11H,4-5,12H2,1-3H3,(H,23,27)
InChIKeyXQXWRUCGIYBYFB-UHFFFAOYSA-N
XLogP3.82
TPSA142.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate (CID 4263974) is diethyl 5-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2cc([N+](=O)[O-])nn2Cc2ccccc2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is XQXWRUCGIYBYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O7S/c1-4-32-21(28)17-13(3)18(22(29)33-5-2)34-20(17)23-19(27)15-11-16(26(30)31)24-25(15)12-14-9-7-6-8-10-14/h6-11H,4-5,12H2,1-3H3,(H,23,27).
What are the key properties of diethyl 5-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 486.51 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 4263974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).