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

C12H10BrFN2O3 — CID 116858402

IUPAC4-bromo-3-(3-fluoro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid
SMILESCOc1ccc(-c2nn(C)c(C(=O)O)c2Br)cc1F
InChIInChI=1S/C12H10BrFN2O3/c1-16-11(12(17)18)9(13)10(15-16)6-3-4-8(19-2)7(14)5-6/h3-5H,1-2H3,(H,17,18)
InChIKeyARKHHCIHUOLGOL-UHFFFAOYSA-N
MW329.13 g/mol
LogP2.70
Rot. Bonds3

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

4-bromo-3-(3-fluoro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid (PubChem CID 116858402) has the molecular formula C12H10BrFN2O3 and a molecular weight of 329.13 g/mol. Its IUPAC name is 4-bromo-3-(3-fluoro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(3-fluoro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid
PubChem CID116858402
Molecular FormulaC12H10BrFN2O3
Molecular Weight329.13 g/mol
Exact Mass327.99
IUPAC Name4-bromo-3-(3-fluoro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid
SMILESCOc1ccc(-c2nn(C)c(C(=O)O)c2Br)cc1F
InChIInChI=1S/C12H10BrFN2O3/c1-16-11(12(17)18)9(13)10(15-16)6-3-4-8(19-2)7(14)5-6/h3-5H,1-2H3,(H,17,18)
InChIKeyARKHHCIHUOLGOL-UHFFFAOYSA-N
XLogP2.70
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.13
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-(3-ethyl-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid
CID 116858418
4-(3-fluoro-4-methoxyphenyl)-1,5-dimethylpyrazole-3-carboxylic acid
CID 82486252
1-tert-butyl-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carboxylic acid
CID 43324410
[3-(3-fluoro-4-methoxyphenyl)-1-methylpyrazolo[5,4-b]pyridin-5-yl]carbamic acid
CID 123878971
methyl 4-bromo-3-(4-chlorophenyl)-1-methylpyrazole-5-carboxylate
CID 71668549
4-(3-fluoro-4-methoxyphenyl)-2-methoxybenzoic acid
CID 53226547
4-bromo-3-methoxy-1-methylpyrazole-5-carboxylic acid
CID 83867120
2-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-oxazol-5-yl]acetic acid
CID 82133676
3-chloro-4-(3-fluoro-4-methoxyphenyl)benzoic acid
CID 81308426
2-(3-fluoro-4-methoxyphenyl)pyridine-4-carboxylic acid
CID 53223378
5-(3-fluoro-4-methoxyphenyl)-1-methylpyrazole
CID 116869104
3-ethyl-5-(3-fluoro-4-methoxyphenyl)imidazol-4-amine
CID 65096261

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(3-fluoro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-bromo-3-(3-fluoro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid (CID 116858402) is 4-bromo-3-(3-fluoro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(3-fluoro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-3-(3-fluoro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid is COc1ccc(-c2nn(C)c(C(=O)O)c2Br)cc1F.
What is the InChIKey of 4-bromo-3-(3-fluoro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid?
The InChIKey is ARKHHCIHUOLGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O3/c1-16-11(12(17)18)9(13)10(15-16)6-3-4-8(19-2)7(14)5-6/h3-5H,1-2H3,(H,17,18).
What are the key properties of 4-bromo-3-(3-fluoro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid?
4-bromo-3-(3-fluoro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid has a molecular weight of 329.13 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(3-fluoro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 116858402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).