ethyl 4-benzoyl-1-(2-fluorophenyl)-5-phenylpyrazole-3-carboxylate

C25H19FN2O3 — CID 1234270

IUPACethyl 4-benzoyl-1-(2-fluorophenyl)-5-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2F)c(-c2ccccc2)c1C(=O)c1ccccc1
InChIInChI=1S/C25H19FN2O3/c1-2-31-25(30)22-21(24(29)18-13-7-4-8-14-18)23(17-11-5-3-6-12-17)28(27-22)20-16-10-9-15-19(20)26/h3-16H,2H2,1H3
InChIKeyXJQUMEITXMUBAH-UHFFFAOYSA-N
MW414.44 g/mol
LogP5.09
Rot. Bonds6

About ethyl 4-benzoyl-1-(2-fluorophenyl)-5-phenylpyrazole-3-carboxylate

ethyl 4-benzoyl-1-(2-fluorophenyl)-5-phenylpyrazole-3-carboxylate (PubChem CID 1234270) has the molecular formula C25H19FN2O3 and a molecular weight of 414.44 g/mol. Its IUPAC name is ethyl 4-benzoyl-1-(2-fluorophenyl)-5-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzoyl-1-(2-fluorophenyl)-5-phenylpyrazole-3-carboxylate
PubChem CID1234270
Molecular FormulaC25H19FN2O3
Molecular Weight414.44 g/mol
Exact Mass414.14
IUPAC Nameethyl 4-benzoyl-1-(2-fluorophenyl)-5-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2F)c(-c2ccccc2)c1C(=O)c1ccccc1
InChIInChI=1S/C25H19FN2O3/c1-2-31-25(30)22-21(24(29)18-13-7-4-8-14-18)23(17-11-5-3-6-12-17)28(27-22)20-16-10-9-15-19(20)26/h3-16H,2H2,1H3
InChIKeyXJQUMEITXMUBAH-UHFFFAOYSA-N
XLogP5.09
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.44
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzoyl-1-(2-fluorophenyl)-5-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-benzoyl-1-(2-fluorophenyl)-5-phenylpyrazole-3-carboxylate (CID 1234270) is ethyl 4-benzoyl-1-(2-fluorophenyl)-5-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-benzoyl-1-(2-fluorophenyl)-5-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-benzoyl-1-(2-fluorophenyl)-5-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2F)c(-c2ccccc2)c1C(=O)c1ccccc1.
What is the InChIKey of ethyl 4-benzoyl-1-(2-fluorophenyl)-5-phenylpyrazole-3-carboxylate?
The InChIKey is XJQUMEITXMUBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O3/c1-2-31-25(30)22-21(24(29)18-13-7-4-8-14-18)23(17-11-5-3-6-12-17)28(27-22)20-16-10-9-15-19(20)26/h3-16H,2H2,1H3.
What are the key properties of ethyl 4-benzoyl-1-(2-fluorophenyl)-5-phenylpyrazole-3-carboxylate?
ethyl 4-benzoyl-1-(2-fluorophenyl)-5-phenylpyrazole-3-carboxylate has a molecular weight of 414.44 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzoyl-1-(2-fluorophenyl)-5-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 1234270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).