5-bromo-1-(2,4,5-trifluorophenyl)pyrazole-4-carboxylic acid

C10H4BrF3N2O2 — CID 113373692

IUPAC5-bromo-1-(2,4,5-trifluorophenyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cc(F)c(F)cc2F)c1Br
InChIInChI=1S/C10H4BrF3N2O2/c11-9-4(10(17)18)3-15-16(9)8-2-6(13)5(12)1-7(8)14/h1-3H,(H,17,18)
InChIKeyFHTBEKNOWUJIOY-UHFFFAOYSA-N
MW321.05 g/mol
LogP2.75
Rot. Bonds2

About 5-bromo-1-(2,4,5-trifluorophenyl)pyrazole-4-carboxylic acid

5-bromo-1-(2,4,5-trifluorophenyl)pyrazole-4-carboxylic acid (PubChem CID 113373692) has the molecular formula C10H4BrF3N2O2 and a molecular weight of 321.05 g/mol. Its IUPAC name is 5-bromo-1-(2,4,5-trifluorophenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-(2,4,5-trifluorophenyl)pyrazole-4-carboxylic acid
PubChem CID113373692
Molecular FormulaC10H4BrF3N2O2
Molecular Weight321.05 g/mol
Exact Mass319.94
IUPAC Name5-bromo-1-(2,4,5-trifluorophenyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cc(F)c(F)cc2F)c1Br
InChIInChI=1S/C10H4BrF3N2O2/c11-9-4(10(17)18)3-15-16(9)8-2-6(13)5(12)1-7(8)14/h1-3H,(H,17,18)
InChIKeyFHTBEKNOWUJIOY-UHFFFAOYSA-N
XLogP2.75
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.05
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-propan-2-yl-1-(2,4,5-trifluorophenyl)triazole-4-carboxylic acid
CID 62816771
5-(chloromethyl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid
CID 164580458
5-chloro-1-(3,4,5-trifluorophenyl)pyrazole-4-carboxylic acid
CID 113373696
5-cyclopropyl-1-(2,4-difluorophenyl)pyrazole-4-carboxylic acid
CID 28606361
1-(4-cyano-2-fluorophenyl)-5-methylpyrazole-4-carboxylic acid
CID 130229511
4-bromo-1-(2,4,5-trifluorophenyl)pyrrole-2-carboxylic acid
CID 114605133
[1-(4-bromo-2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-thiomorpholin-4-ylmethanone
CID 51053912
3-(2,4,5-trifluorophenyl)benzotriazole-5-carboxylic acid
CID 82769382
1-(5-bromo-2,4-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 102854095
5-fluoro-1-(4-fluorophenyl)pyrazole-4-carboxylic acid
CID 115034303
1-(2-bromophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 11142236
1-(2-bromophenyl)-5-methylpyrazole-4-carboxylic acid
CID 43542795

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2,4,5-trifluorophenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-bromo-1-(2,4,5-trifluorophenyl)pyrazole-4-carboxylic acid (CID 113373692) is 5-bromo-1-(2,4,5-trifluorophenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-bromo-1-(2,4,5-trifluorophenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-bromo-1-(2,4,5-trifluorophenyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cc(F)c(F)cc2F)c1Br.
What is the InChIKey of 5-bromo-1-(2,4,5-trifluorophenyl)pyrazole-4-carboxylic acid?
The InChIKey is FHTBEKNOWUJIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrF3N2O2/c11-9-4(10(17)18)3-15-16(9)8-2-6(13)5(12)1-7(8)14/h1-3H,(H,17,18).
What are the key properties of 5-bromo-1-(2,4,5-trifluorophenyl)pyrazole-4-carboxylic acid?
5-bromo-1-(2,4,5-trifluorophenyl)pyrazole-4-carboxylic acid has a molecular weight of 321.05 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2,4,5-trifluorophenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 113373692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).