5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate

C17H9BrF3N2O2- — CID 151622798

IUPAC5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
SMILESO=C([O-])c1cc(-c2ccc(Br)cc2)n(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C17H10BrF3N2O2/c18-11-7-5-10(6-8-11)15-9-13(16(24)25)22-23(15)14-4-2-1-3-12(14)17(19,20)21/h1-9H,(H,24,25)/p-1
InChIKeyQOWCGBPFTHRXEC-UHFFFAOYSA-M
MW410.17 g/mol
LogP3.68
Rot. Bonds3

About 5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate

5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate (PubChem CID 151622798) has the molecular formula C17H9BrF3N2O2- and a molecular weight of 410.17 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Name5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
PubChem CID151622798
Molecular FormulaC17H9BrF3N2O2-
Molecular Weight410.17 g/mol
Exact Mass408.98
IUPAC Name5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
SMILESO=C([O-])c1cc(-c2ccc(Br)cc2)n(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C17H10BrF3N2O2/c18-11-7-5-10(6-8-11)15-9-13(16(24)25)22-23(15)14-4-2-1-3-12(14)17(19,20)21/h1-9H,(H,24,25)/p-1
InChIKeyQOWCGBPFTHRXEC-UHFFFAOYSA-M
XLogP3.68
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.17
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The IUPAC name of 5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate (CID 151622798) is 5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for 5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for 5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate is O=C([O-])c1cc(-c2ccc(Br)cc2)n(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of 5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The InChIKey is QOWCGBPFTHRXEC-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H10BrF3N2O2/c18-11-7-5-10(6-8-11)15-9-13(16(24)25)22-23(15)14-4-2-1-3-12(14)17(19,20)21/h1-9H,(H,24,25)/p-1.
What are the key properties of 5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate has a molecular weight of 410.17 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 151622798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).