ethyl 4-acetyl-1-(4-fluorophenyl)-5-methylpyrazole-3-carboxylate

C15H15FN2O3 — CID 848982

IUPACethyl 4-acetyl-1-(4-fluorophenyl)-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(C)c1C(C)=O
InChIInChI=1S/C15H15FN2O3/c1-4-21-15(20)14-13(10(3)19)9(2)18(17-14)12-7-5-11(16)6-8-12/h5-8H,4H2,1-3H3
InChIKeyVQIXVTBICBLUSP-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.70
Rot. Bonds4

About ethyl 4-acetyl-1-(4-fluorophenyl)-5-methylpyrazole-3-carboxylate

ethyl 4-acetyl-1-(4-fluorophenyl)-5-methylpyrazole-3-carboxylate (PubChem CID 848982) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is ethyl 4-acetyl-1-(4-fluorophenyl)-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-1-(4-fluorophenyl)-5-methylpyrazole-3-carboxylate
PubChem CID848982
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC Nameethyl 4-acetyl-1-(4-fluorophenyl)-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(C)c1C(C)=O
InChIInChI=1S/C15H15FN2O3/c1-4-21-15(20)14-13(10(3)19)9(2)18(17-14)12-7-5-11(16)6-8-12/h5-8H,4H2,1-3H3
InChIKeyVQIXVTBICBLUSP-UHFFFAOYSA-N
XLogP2.70
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-1-(4-fluorophenyl)-5-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-1-(4-fluorophenyl)-5-methylpyrazole-3-carboxylate (CID 848982) is ethyl 4-acetyl-1-(4-fluorophenyl)-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-1-(4-fluorophenyl)-5-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-1-(4-fluorophenyl)-5-methylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c(C)c1C(C)=O.
What is the InChIKey of ethyl 4-acetyl-1-(4-fluorophenyl)-5-methylpyrazole-3-carboxylate?
The InChIKey is VQIXVTBICBLUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3/c1-4-21-15(20)14-13(10(3)19)9(2)18(17-14)12-7-5-11(16)6-8-12/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 4-acetyl-1-(4-fluorophenyl)-5-methylpyrazole-3-carboxylate?
ethyl 4-acetyl-1-(4-fluorophenyl)-5-methylpyrazole-3-carboxylate has a molecular weight of 290.29 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-1-(4-fluorophenyl)-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 848982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).