ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-5-carboxylate

C19H17FN2O2 — CID 82634786

IUPACethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)nn1Cc1ccccc1
InChIInChI=1S/C19H17FN2O2/c1-2-24-19(23)18-12-17(15-8-10-16(20)11-9-15)21-22(18)13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3
InChIKeyFQEZPSAHFGWKHK-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.91
Rot. Bonds5

About ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-5-carboxylate

ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-5-carboxylate (PubChem CID 82634786) has the molecular formula C19H17FN2O2 and a molecular weight of 324.36 g/mol. Its IUPAC name is ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-5-carboxylate
PubChem CID82634786
Molecular FormulaC19H17FN2O2
Molecular Weight324.36 g/mol
Exact Mass324.13
IUPAC Nameethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)nn1Cc1ccccc1
InChIInChI=1S/C19H17FN2O2/c1-2-24-19(23)18-12-17(15-8-10-16(20)11-9-15)21-22(18)13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3
InChIKeyFQEZPSAHFGWKHK-UHFFFAOYSA-N
XLogP3.91
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-5-carboxylate (CID 82634786) is ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(F)cc2)nn1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-5-carboxylate?
The InChIKey is FQEZPSAHFGWKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O2/c1-2-24-19(23)18-12-17(15-8-10-16(20)11-9-15)21-22(18)13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-5-carboxylate?
ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-5-carboxylate has a molecular weight of 324.36 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-5-carboxylate is sourced from PubChem (CID 82634786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).