ethyl 1-(4-nitrophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate

C16H14N4O4 — CID 2727507

IUPACethyl 1-(4-nitrophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1-n1cccc1
InChIInChI=1S/C16H14N4O4/c1-2-24-16(21)14-11-17-19(15(14)18-9-3-4-10-18)12-5-7-13(8-6-12)20(22)23/h3-11H,2H2,1H3
InChIKeyURZLSMZVGGHSQY-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.75
Rot. Bonds5

About ethyl 1-(4-nitrophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate

ethyl 1-(4-nitrophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate (PubChem CID 2727507) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is ethyl 1-(4-nitrophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-nitrophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate
PubChem CID2727507
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Nameethyl 1-(4-nitrophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1-n1cccc1
InChIInChI=1S/C16H14N4O4/c1-2-24-16(21)14-11-17-19(15(14)18-9-3-4-10-18)12-5-7-13(8-6-12)20(22)23/h3-11H,2H2,1H3
InChIKeyURZLSMZVGGHSQY-UHFFFAOYSA-N
XLogP2.75
TPSA92.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

CID 2727506
CID 2727506
CID 4201600
CID 4201600
CID 2765904
CID 2765904
CID 2767880
CID 2767880
CID 3237218
CID 3237218
CID 9550534
CID 9550534
CID 2767884
CID 2767884
CID 16011760
CID 16011760
CID 2765903
CID 2765903
CID 2809035
CID 2809035
CID 44588651
CID 44588651
CID 177647192
CID 177647192

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-nitrophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-nitrophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate (CID 2727507) is ethyl 1-(4-nitrophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-nitrophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-nitrophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1-n1cccc1.
What is the InChIKey of ethyl 1-(4-nitrophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate?
The InChIKey is URZLSMZVGGHSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-2-24-16(21)14-11-17-19(15(14)18-9-3-4-10-18)12-5-7-13(8-6-12)20(22)23/h3-11H,2H2,1H3.
What are the key properties of ethyl 1-(4-nitrophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate?
ethyl 1-(4-nitrophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate has a molecular weight of 326.31 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-nitrophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate is sourced from PubChem (CID 2727507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).