ethyl 1-(4-bromophenyl)-5-(2-fluorophenyl)pyrazole-3-carboxylate

C18H14BrFN2O2 — CID 12071861

IUPACethyl 1-(4-bromophenyl)-5-(2-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2F)n(-c2ccc(Br)cc2)n1
InChIInChI=1S/C18H14BrFN2O2/c1-2-24-18(23)16-11-17(14-5-3-4-6-15(14)20)22(21-16)13-9-7-12(19)8-10-13/h3-11H,2H2,1H3
InChIKeyVLTSOVXGDWLTTG-UHFFFAOYSA-N
MW389.22 g/mol
LogP4.62
Rot. Bonds4

About ethyl 1-(4-bromophenyl)-5-(2-fluorophenyl)pyrazole-3-carboxylate

ethyl 1-(4-bromophenyl)-5-(2-fluorophenyl)pyrazole-3-carboxylate (PubChem CID 12071861) has the molecular formula C18H14BrFN2O2 and a molecular weight of 389.22 g/mol. Its IUPAC name is ethyl 1-(4-bromophenyl)-5-(2-fluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-bromophenyl)-5-(2-fluorophenyl)pyrazole-3-carboxylate
PubChem CID12071861
Molecular FormulaC18H14BrFN2O2
Molecular Weight389.22 g/mol
Exact Mass388.02
IUPAC Nameethyl 1-(4-bromophenyl)-5-(2-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2F)n(-c2ccc(Br)cc2)n1
InChIInChI=1S/C18H14BrFN2O2/c1-2-24-18(23)16-11-17(14-5-3-4-6-15(14)20)22(21-16)13-9-7-12(19)8-10-13/h3-11H,2H2,1H3
InChIKeyVLTSOVXGDWLTTG-UHFFFAOYSA-N
XLogP4.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.22
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-bromophenyl)-5-(2-fluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-bromophenyl)-5-(2-fluorophenyl)pyrazole-3-carboxylate (CID 12071861) is ethyl 1-(4-bromophenyl)-5-(2-fluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-bromophenyl)-5-(2-fluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-bromophenyl)-5-(2-fluorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2F)n(-c2ccc(Br)cc2)n1.
What is the InChIKey of ethyl 1-(4-bromophenyl)-5-(2-fluorophenyl)pyrazole-3-carboxylate?
The InChIKey is VLTSOVXGDWLTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN2O2/c1-2-24-18(23)16-11-17(14-5-3-4-6-15(14)20)22(21-16)13-9-7-12(19)8-10-13/h3-11H,2H2,1H3.
What are the key properties of ethyl 1-(4-bromophenyl)-5-(2-fluorophenyl)pyrazole-3-carboxylate?
ethyl 1-(4-bromophenyl)-5-(2-fluorophenyl)pyrazole-3-carboxylate has a molecular weight of 389.22 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-bromophenyl)-5-(2-fluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 12071861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).