ethyl 3-(4-fluoro-2-nitroanilino)-1-methylpyrazole-4-carboxylate

C13H13FN4O4 — CID 12888757

IUPACethyl 3-(4-fluoro-2-nitroanilino)-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C)nc1Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13FN4O4/c1-3-22-13(19)9-7-17(2)16-12(9)15-10-5-4-8(14)6-11(10)18(20)21/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyAXNUOCZUZLGNHA-UHFFFAOYSA-N
MW308.27 g/mol
LogP2.39
Rot. Bonds5

About ethyl 3-(4-fluoro-2-nitroanilino)-1-methylpyrazole-4-carboxylate

ethyl 3-(4-fluoro-2-nitroanilino)-1-methylpyrazole-4-carboxylate (PubChem CID 12888757) has the molecular formula C13H13FN4O4 and a molecular weight of 308.27 g/mol. Its IUPAC name is ethyl 3-(4-fluoro-2-nitroanilino)-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluoro-2-nitroanilino)-1-methylpyrazole-4-carboxylate
PubChem CID12888757
Molecular FormulaC13H13FN4O4
Molecular Weight308.27 g/mol
Exact Mass308.09
IUPAC Nameethyl 3-(4-fluoro-2-nitroanilino)-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C)nc1Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13FN4O4/c1-3-22-13(19)9-7-17(2)16-12(9)15-10-5-4-8(14)6-11(10)18(20)21/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyAXNUOCZUZLGNHA-UHFFFAOYSA-N
XLogP2.39
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluoro-2-nitroanilino)-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(4-fluoro-2-nitroanilino)-1-methylpyrazole-4-carboxylate (CID 12888757) is ethyl 3-(4-fluoro-2-nitroanilino)-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluoro-2-nitroanilino)-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(4-fluoro-2-nitroanilino)-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cn(C)nc1Nc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-(4-fluoro-2-nitroanilino)-1-methylpyrazole-4-carboxylate?
The InChIKey is AXNUOCZUZLGNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O4/c1-3-22-13(19)9-7-17(2)16-12(9)15-10-5-4-8(14)6-11(10)18(20)21/h4-7H,3H2,1-2H3,(H,15,16).
What are the key properties of ethyl 3-(4-fluoro-2-nitroanilino)-1-methylpyrazole-4-carboxylate?
ethyl 3-(4-fluoro-2-nitroanilino)-1-methylpyrazole-4-carboxylate has a molecular weight of 308.27 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluoro-2-nitroanilino)-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 12888757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).