diethyl 5-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate

C19H23ClN4O7S — CID 12004970

IUPACdiethyl 5-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCCn2nc([N+](=O)[O-])c(Cl)c2C)c(C(=O)OCC)c1C
InChIInChI=1S/C19H23ClN4O7S/c1-5-30-18(26)13-10(3)15(19(27)31-6-2)32-17(13)21-12(25)8-7-9-23-11(4)14(20)16(22-23)24(28)29/h5-9H2,1-4H3,(H,21,25)
InChIKeyJCODPYNGHIBPGX-UHFFFAOYSA-N
MW486.93 g/mol
LogP3.90
Rot. Bonds10

About diethyl 5-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 12004970) has the molecular formula C19H23ClN4O7S and a molecular weight of 486.93 g/mol. Its IUPAC name is diethyl 5-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID12004970
Molecular FormulaC19H23ClN4O7S
Molecular Weight486.93 g/mol
Exact Mass486.10
IUPAC Namediethyl 5-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCCn2nc([N+](=O)[O-])c(Cl)c2C)c(C(=O)OCC)c1C
InChIInChI=1S/C19H23ClN4O7S/c1-5-30-18(26)13-10(3)15(19(27)31-6-2)32-17(13)21-12(25)8-7-9-23-11(4)14(20)16(22-23)24(28)29/h5-9H2,1-4H3,(H,21,25)
InChIKeyJCODPYNGHIBPGX-UHFFFAOYSA-N
XLogP3.90
TPSA142.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.93
LogP ≤ 53.90
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-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 12004970) is diethyl 5-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CCCn2nc([N+](=O)[O-])c(Cl)c2C)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is JCODPYNGHIBPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O7S/c1-5-30-18(26)13-10(3)15(19(27)31-6-2)32-17(13)21-12(25)8-7-9-23-11(4)14(20)16(22-23)24(28)29/h5-9H2,1-4H3,(H,21,25).
What are the key properties of diethyl 5-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 486.93 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 12004970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).