5-(5-bromo-4-fluoro-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid

C12H10BrFN2O4 — CID 136998268

IUPAC5-(5-bromo-4-fluoro-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCOc1c(O)c(-c2cc(C(=O)O)nn2C)cc(Br)c1F
InChIInChI=1S/C12H10BrFN2O4/c1-16-8(4-7(15-16)12(18)19)5-3-6(13)9(14)11(20-2)10(5)17/h3-4,17H,1-2H3,(H,18,19)
InChIKeyWBIVPISEZCMSEB-UHFFFAOYSA-N
MW345.12 g/mol
LogP2.40
Rot. Bonds3

About 5-(5-bromo-4-fluoro-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid

5-(5-bromo-4-fluoro-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 136998268) has the molecular formula C12H10BrFN2O4 and a molecular weight of 345.12 g/mol. Its IUPAC name is 5-(5-bromo-4-fluoro-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-bromo-4-fluoro-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID136998268
Molecular FormulaC12H10BrFN2O4
Molecular Weight345.12 g/mol
Exact Mass343.98
IUPAC Name5-(5-bromo-4-fluoro-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCOc1c(O)c(-c2cc(C(=O)O)nn2C)cc(Br)c1F
InChIInChI=1S/C12H10BrFN2O4/c1-16-8(4-7(15-16)12(18)19)5-3-6(13)9(14)11(20-2)10(5)17/h3-4,17H,1-2H3,(H,18,19)
InChIKeyWBIVPISEZCMSEB-UHFFFAOYSA-N
XLogP2.40
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.12
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-fluoro-5-(fluoromethyl)-2-methoxyphenyl]-1-methylpyrazole-3-carboxylic acid
CID 117453356
5-(2-fluoro-3,4-dimethoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117474692
5-(2-hydroxy-3,4-dimethoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136932005
5-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 136995053
5-(5-bromo-4-fluoro-2-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117498047
5-(4-chloro-3-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117458112
5-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998162
5-(3-fluoro-2-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998100
5-(2-fluoro-3-methoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117414686
5-(3-bromo-5-fluoro-4-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136995029
5-(5-chloro-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136992126
5-(3-chloro-5-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136992118

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-4-fluoro-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(5-bromo-4-fluoro-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid (CID 136998268) is 5-(5-bromo-4-fluoro-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(5-bromo-4-fluoro-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(5-bromo-4-fluoro-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid is COc1c(O)c(-c2cc(C(=O)O)nn2C)cc(Br)c1F.
What is the InChIKey of 5-(5-bromo-4-fluoro-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is WBIVPISEZCMSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O4/c1-16-8(4-7(15-16)12(18)19)5-3-6(13)9(14)11(20-2)10(5)17/h3-4,17H,1-2H3,(H,18,19).
What are the key properties of 5-(5-bromo-4-fluoro-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(5-bromo-4-fluoro-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 345.12 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-4-fluoro-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 136998268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).