ethyl 5-amino-1-(2-nitrobenzoyl)pyrazole-4-carboxylate

C13H12N4O5 — CID 12798366

IUPACethyl 5-amino-1-(2-nitrobenzoyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(=O)c2ccccc2[N+](=O)[O-])c1N
InChIInChI=1S/C13H12N4O5/c1-2-22-13(19)9-7-15-16(11(9)14)12(18)8-5-3-4-6-10(8)17(20)21/h3-7H,2,14H2,1H3
InChIKeySKUUMKPQFSNYJJ-UHFFFAOYSA-N
MW304.26 g/mol
LogP1.24
Rot. Bonds4

About ethyl 5-amino-1-(2-nitrobenzoyl)pyrazole-4-carboxylate

ethyl 5-amino-1-(2-nitrobenzoyl)pyrazole-4-carboxylate (PubChem CID 12798366) has the molecular formula C13H12N4O5 and a molecular weight of 304.26 g/mol. Its IUPAC name is ethyl 5-amino-1-(2-nitrobenzoyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(2-nitrobenzoyl)pyrazole-4-carboxylate
PubChem CID12798366
Molecular FormulaC13H12N4O5
Molecular Weight304.26 g/mol
Exact Mass304.08
IUPAC Nameethyl 5-amino-1-(2-nitrobenzoyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(=O)c2ccccc2[N+](=O)[O-])c1N
InChIInChI=1S/C13H12N4O5/c1-2-22-13(19)9-7-15-16(11(9)14)12(18)8-5-3-4-6-10(8)17(20)21/h3-7H,2,14H2,1H3
InChIKeySKUUMKPQFSNYJJ-UHFFFAOYSA-N
XLogP1.24
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 51.24
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-(2-nitrobenzoyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(2-nitrobenzoyl)pyrazole-4-carboxylate (CID 12798366) is ethyl 5-amino-1-(2-nitrobenzoyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(2-nitrobenzoyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(2-nitrobenzoyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C(=O)c2ccccc2[N+](=O)[O-])c1N.
What is the InChIKey of ethyl 5-amino-1-(2-nitrobenzoyl)pyrazole-4-carboxylate?
The InChIKey is SKUUMKPQFSNYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5/c1-2-22-13(19)9-7-15-16(11(9)14)12(18)8-5-3-4-6-10(8)17(20)21/h3-7H,2,14H2,1H3.
What are the key properties of ethyl 5-amino-1-(2-nitrobenzoyl)pyrazole-4-carboxylate?
ethyl 5-amino-1-(2-nitrobenzoyl)pyrazole-4-carboxylate has a molecular weight of 304.26 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(2-nitrobenzoyl)pyrazole-4-carboxylate is sourced from PubChem (CID 12798366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).