ethyl 3-(4-fluoro-2-nitroanilino)-1-propan-2-ylpyrazole-4-carboxylate

C15H17FN4O4 — CID 12888776

IUPACethyl 3-(4-fluoro-2-nitroanilino)-1-propan-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C(C)C)nc1Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17FN4O4/c1-4-24-15(21)11-8-19(9(2)3)18-14(11)17-12-6-5-10(16)7-13(12)20(22)23/h5-9H,4H2,1-3H3,(H,17,18)
InChIKeyWHFXLZNDALYWCG-UHFFFAOYSA-N
MW336.32 g/mol
LogP3.43
Rot. Bonds6

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

ethyl 3-(4-fluoro-2-nitroanilino)-1-propan-2-ylpyrazole-4-carboxylate (PubChem CID 12888776) has the molecular formula C15H17FN4O4 and a molecular weight of 336.32 g/mol. Its IUPAC name is ethyl 3-(4-fluoro-2-nitroanilino)-1-propan-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluoro-2-nitroanilino)-1-propan-2-ylpyrazole-4-carboxylate
PubChem CID12888776
Molecular FormulaC15H17FN4O4
Molecular Weight336.32 g/mol
Exact Mass336.12
IUPAC Nameethyl 3-(4-fluoro-2-nitroanilino)-1-propan-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C(C)C)nc1Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17FN4O4/c1-4-24-15(21)11-8-19(9(2)3)18-14(11)17-12-6-5-10(16)7-13(12)20(22)23/h5-9H,4H2,1-3H3,(H,17,18)
InChIKeyWHFXLZNDALYWCG-UHFFFAOYSA-N
XLogP3.43
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 53.43
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-propan-2-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(4-fluoro-2-nitroanilino)-1-propan-2-ylpyrazole-4-carboxylate (CID 12888776) is ethyl 3-(4-fluoro-2-nitroanilino)-1-propan-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluoro-2-nitroanilino)-1-propan-2-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(4-fluoro-2-nitroanilino)-1-propan-2-ylpyrazole-4-carboxylate is CCOC(=O)c1cn(C(C)C)nc1Nc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-(4-fluoro-2-nitroanilino)-1-propan-2-ylpyrazole-4-carboxylate?
The InChIKey is WHFXLZNDALYWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O4/c1-4-24-15(21)11-8-19(9(2)3)18-14(11)17-12-6-5-10(16)7-13(12)20(22)23/h5-9H,4H2,1-3H3,(H,17,18).
What are the key properties of ethyl 3-(4-fluoro-2-nitroanilino)-1-propan-2-ylpyrazole-4-carboxylate?
ethyl 3-(4-fluoro-2-nitroanilino)-1-propan-2-ylpyrazole-4-carboxylate has a molecular weight of 336.32 g/mol, XLogP of 3.43, 6 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-propan-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 12888776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).