5-(5-chloro-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid

C11H8ClFN2O3 — CID 136992126

IUPAC5-(5-chloro-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cc(Cl)cc(F)c1O
InChIInChI=1S/C11H8ClFN2O3/c1-15-9(4-8(14-15)11(17)18)6-2-5(12)3-7(13)10(6)16/h2-4,16H,1H3,(H,17,18)
InChIKeyITJPKGPKVZNVFO-UHFFFAOYSA-N
MW270.65 g/mol
LogP2.28
Rot. Bonds2

About 5-(5-chloro-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid

5-(5-chloro-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 136992126) has the molecular formula C11H8ClFN2O3 and a molecular weight of 270.65 g/mol. Its IUPAC name is 5-(5-chloro-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-chloro-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID136992126
Molecular FormulaC11H8ClFN2O3
Molecular Weight270.65 g/mol
Exact Mass270.02
IUPAC Name5-(5-chloro-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cc(Cl)cc(F)c1O
InChIInChI=1S/C11H8ClFN2O3/c1-15-9(4-8(14-15)11(17)18)6-2-5(12)3-7(13)10(6)16/h2-4,16H,1H3,(H,17,18)
InChIKeyITJPKGPKVZNVFO-UHFFFAOYSA-N
XLogP2.28
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.65
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-chloro-5-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136992118
5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136942334
5-(5-chloro-2-fluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117425068
5-(5-chloro-2-ethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117416117
1-methyl-5-(2,3,4,5-tetrafluorophenyl)pyrazole-3-carboxylic acid
CID 115111505
5-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 62268890
5-(2-chloro-3-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117420559
5-(3-fluoro-2-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998100
5-(3-chloro-2-hydroxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 137003429
5-(3-bromo-5-fluoro-4-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136995029
5-(5-ethyl-2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 117373137
5-(4-carboxy-2,6-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 117453275

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(5-chloro-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid (CID 136992126) is 5-(5-chloro-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(5-chloro-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(5-chloro-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1cc(Cl)cc(F)c1O.
What is the InChIKey of 5-(5-chloro-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is ITJPKGPKVZNVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O3/c1-15-9(4-8(14-15)11(17)18)6-2-5(12)3-7(13)10(6)16/h2-4,16H,1H3,(H,17,18).
What are the key properties of 5-(5-chloro-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(5-chloro-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 270.65 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 136992126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).