3-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid

C10H6BrFN2O4 — CID 136995060

IUPAC3-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2c(Br)cc(O)c(O)c2F)n[nH]1
InChIInChI=1S/C10H6BrFN2O4/c11-3-1-6(15)9(16)8(12)7(3)4-2-5(10(17)18)14-13-4/h1-2,15-16H,(H,13,14)(H,17,18)
InChIKeyUKLMNIGJONYDJC-UHFFFAOYSA-N
MW317.07 g/mol
LogP2.09
Rot. Bonds2

About 3-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid

3-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 136995060) has the molecular formula C10H6BrFN2O4 and a molecular weight of 317.07 g/mol. Its IUPAC name is 3-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID136995060
Molecular FormulaC10H6BrFN2O4
Molecular Weight317.07 g/mol
Exact Mass315.95
IUPAC Name3-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2c(Br)cc(O)c(O)c2F)n[nH]1
InChIInChI=1S/C10H6BrFN2O4/c11-3-1-6(15)9(16)8(12)7(3)4-2-5(10(17)18)14-13-4/h1-2,15-16H,(H,13,14)(H,17,18)
InChIKeyUKLMNIGJONYDJC-UHFFFAOYSA-N
XLogP2.09
TPSA106.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.07
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-bromo-2-fluoro-6-hydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136966405
3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136932431
3-(4-chloro-2,6-difluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117400123
3-(5-bromo-3-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136966410
3-(3-chloro-2,4,6-trifluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117443210
3-(3-bromo-2-hydroxy-5,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 136928659
3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136992111
3-(3-bromo-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 64592596
3-(3,6-dichloro-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117439401
3-(4-bromo-2,3,5-trifluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 115111378
3-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117449628
3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 136928612

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid (CID 136995060) is 3-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2c(Br)cc(O)c(O)c2F)n[nH]1.
What is the InChIKey of 3-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is UKLMNIGJONYDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrFN2O4/c11-3-1-6(15)9(16)8(12)7(3)4-2-5(10(17)18)14-13-4/h1-2,15-16H,(H,13,14)(H,17,18).
What are the key properties of 3-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid?
3-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 317.07 g/mol, XLogP of 2.09, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 136995060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).