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

C10H6ClFN2O4 — CID 136932431

IUPAC3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2c(O)c(O)cc(Cl)c2F)n[nH]1
InChIInChI=1S/C10H6ClFN2O4/c11-3-1-6(15)9(16)7(8(3)12)4-2-5(10(17)18)14-13-4/h1-2,15-16H,(H,13,14)(H,17,18)
InChIKeyJKVUFDYCOPKTLM-UHFFFAOYSA-N
MW272.62 g/mol
LogP1.98
Rot. Bonds2

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

3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 136932431) has the molecular formula C10H6ClFN2O4 and a molecular weight of 272.62 g/mol. Its IUPAC name is 3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID136932431
Molecular FormulaC10H6ClFN2O4
Molecular Weight272.62 g/mol
Exact Mass272.00
IUPAC Name3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2c(O)c(O)cc(Cl)c2F)n[nH]1
InChIInChI=1S/C10H6ClFN2O4/c11-3-1-6(15)9(16)7(8(3)12)4-2-5(10(17)18)14-13-4/h1-2,15-16H,(H,13,14)(H,17,18)
InChIKeyJKVUFDYCOPKTLM-UHFFFAOYSA-N
XLogP1.98
TPSA106.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.62
LogP ≤ 51.98
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'}

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Related Compounds

3-(3,6-dichloro-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117439401
3-(4-chloro-2,6-difluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117400123
3-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136995060
3-(3-chloro-2,4,6-trifluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117443210
3-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117458093
3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136932487
3-(3-chloro-5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136991076
3-(3-bromo-2-fluoro-6-hydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136966405
3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 136928612
3-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117454126
3-(3-chloro-6-fluoro-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117429469
3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136992111

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid (CID 136932431) is 3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2c(O)c(O)cc(Cl)c2F)n[nH]1.
What is the InChIKey of 3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is JKVUFDYCOPKTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClFN2O4/c11-3-1-6(15)9(16)7(8(3)12)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-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid?
3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 272.62 g/mol, XLogP of 1.98, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 136932431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).