ethyl 5-amino-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate

C14H11F3N4O5 — CID 11639331

IUPACethyl 5-amino-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1N
InChIInChI=1S/C14H11F3N4O5/c1-2-26-13(23)9-6-19-20(11(9)18)12(22)8-4-3-7(14(15,16)17)5-10(8)21(24)25/h3-6H,2,18H2,1H3
InChIKeyHZNNOGBODFOFJJ-UHFFFAOYSA-N
MW372.26 g/mol
LogP2.26
Rot. Bonds4

About ethyl 5-amino-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate

ethyl 5-amino-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate (PubChem CID 11639331) has the molecular formula C14H11F3N4O5 and a molecular weight of 372.26 g/mol. Its IUPAC name is ethyl 5-amino-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate
PubChem CID11639331
Molecular FormulaC14H11F3N4O5
Molecular Weight372.26 g/mol
Exact Mass372.07
IUPAC Nameethyl 5-amino-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1N
InChIInChI=1S/C14H11F3N4O5/c1-2-26-13(23)9-6-19-20(11(9)18)12(22)8-4-3-7(14(15,16)17)5-10(8)21(24)25/h3-6H,2,18H2,1H3
InChIKeyHZNNOGBODFOFJJ-UHFFFAOYSA-N
XLogP2.26
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 52.26
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-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate (CID 11639331) is ethyl 5-amino-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1N.
What is the InChIKey of ethyl 5-amino-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate?
The InChIKey is HZNNOGBODFOFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O5/c1-2-26-13(23)9-6-19-20(11(9)18)12(22)8-4-3-7(14(15,16)17)5-10(8)21(24)25/h3-6H,2,18H2,1H3.
What are the key properties of ethyl 5-amino-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate?
ethyl 5-amino-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate has a molecular weight of 372.26 g/mol, XLogP of 2.26, 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-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate is sourced from PubChem (CID 11639331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).