ethyl 5-amino-1-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxylate

C16H14N4O4S — CID 2816186

IUPACethyl 5-amino-1-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)nn(-c2ccc([N+](=O)[O-])cc2)c1N
InChIInChI=1S/C16H14N4O4S/c1-2-24-16(21)13-14(12-4-3-9-25-12)18-19(15(13)17)10-5-7-11(8-6-10)20(22)23/h3-9H,2,17H2,1H3
InChIKeyPXMNPEAFSWKKRB-UHFFFAOYSA-N
MW358.38 g/mol
LogP3.27
Rot. Bonds5

About ethyl 5-amino-1-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxylate

ethyl 5-amino-1-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxylate (PubChem CID 2816186) has the molecular formula C16H14N4O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is ethyl 5-amino-1-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxylate
PubChem CID2816186
Molecular FormulaC16H14N4O4S
Molecular Weight358.38 g/mol
Exact Mass358.07
IUPAC Nameethyl 5-amino-1-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)nn(-c2ccc([N+](=O)[O-])cc2)c1N
InChIInChI=1S/C16H14N4O4S/c1-2-24-16(21)13-14(12-4-3-9-25-12)18-19(15(13)17)10-5-7-11(8-6-10)20(22)23/h3-9H,2,17H2,1H3
InChIKeyPXMNPEAFSWKKRB-UHFFFAOYSA-N
XLogP3.27
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 ethyl 5-amino-1-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxylate (CID 2816186) is ethyl 5-amino-1-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxylate is CCOC(=O)c1c(-c2cccs2)nn(-c2ccc([N+](=O)[O-])cc2)c1N.
What is the InChIKey of ethyl 5-amino-1-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxylate?
The InChIKey is PXMNPEAFSWKKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4S/c1-2-24-16(21)13-14(12-4-3-9-25-12)18-19(15(13)17)10-5-7-11(8-6-10)20(22)23/h3-9H,2,17H2,1H3.
What are the key properties of ethyl 5-amino-1-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxylate?
ethyl 5-amino-1-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxylate has a molecular weight of 358.38 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 2816186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).