3-(4-bromo-2,3,5-trifluorophenyl)-1H-pyrazole-5-carboxylic acid

C10H4BrF3N2O2 — CID 115111378

IUPAC3-(4-bromo-2,3,5-trifluorophenyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(F)c(Br)c(F)c2F)n[nH]1
InChIInChI=1S/C10H4BrF3N2O2/c11-7-4(12)1-3(8(13)9(7)14)5-2-6(10(17)18)16-15-5/h1-2H,(H,15,16)(H,17,18)
InChIKeyCSUCZODSXOJRTN-UHFFFAOYSA-N
MW321.05 g/mol
LogP2.95
Rot. Bonds2

About 3-(4-bromo-2,3,5-trifluorophenyl)-1H-pyrazole-5-carboxylic acid

3-(4-bromo-2,3,5-trifluorophenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 115111378) has the molecular formula C10H4BrF3N2O2 and a molecular weight of 321.05 g/mol. Its IUPAC name is 3-(4-bromo-2,3,5-trifluorophenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromo-2,3,5-trifluorophenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID115111378
Molecular FormulaC10H4BrF3N2O2
Molecular Weight321.05 g/mol
Exact Mass319.94
IUPAC Name3-(4-bromo-2,3,5-trifluorophenyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(F)c(Br)c(F)c2F)n[nH]1
InChIInChI=1S/C10H4BrF3N2O2/c11-7-4(12)1-3(8(13)9(7)14)5-2-6(10(17)18)16-15-5/h1-2H,(H,15,16)(H,17,18)
InChIKeyCSUCZODSXOJRTN-UHFFFAOYSA-N
XLogP2.95
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.05
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-carboxy-2,3-difluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117423812
3-(5-bromo-3-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136966410
3-(3-bromo-5-ethyl-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117498031
3-(4-chloro-2,6-difluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117400123
3-(3-bromo-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 64592596
3-(2-fluoro-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 83395825
3-(5-ethyl-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117340012
3-(2-carboxy-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117378288
3-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136995060
3-(5-fluoro-2-hydroxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 136966393
3-(2-chloro-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 64592198
3-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 115003437

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,3,5-trifluorophenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(4-bromo-2,3,5-trifluorophenyl)-1H-pyrazole-5-carboxylic acid (CID 115111378) is 3-(4-bromo-2,3,5-trifluorophenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-bromo-2,3,5-trifluorophenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(4-bromo-2,3,5-trifluorophenyl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2cc(F)c(Br)c(F)c2F)n[nH]1.
What is the InChIKey of 3-(4-bromo-2,3,5-trifluorophenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is CSUCZODSXOJRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrF3N2O2/c11-7-4(12)1-3(8(13)9(7)14)5-2-6(10(17)18)16-15-5/h1-2H,(H,15,16)(H,17,18).
What are the key properties of 3-(4-bromo-2,3,5-trifluorophenyl)-1H-pyrazole-5-carboxylic acid?
3-(4-bromo-2,3,5-trifluorophenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 321.05 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,3,5-trifluorophenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 115111378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).