1-(3-bromo-4-cyano-2-fluorophenyl)-3-methylpyrazole-4-carboxylic acid

C12H7BrFN3O2 — CID 107539648

IUPAC1-(3-bromo-4-cyano-2-fluorophenyl)-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2ccc(C#N)c(Br)c2F)cc1C(=O)O
InChIInChI=1S/C12H7BrFN3O2/c1-6-8(12(18)19)5-17(16-6)9-3-2-7(4-15)10(13)11(9)14/h2-3,5H,1H3,(H,18,19)
InChIKeyIMQCZZHFGAZGKU-UHFFFAOYSA-N
MW324.11 g/mol
LogP2.65
Rot. Bonds2

About 1-(3-bromo-4-cyano-2-fluorophenyl)-3-methylpyrazole-4-carboxylic acid

1-(3-bromo-4-cyano-2-fluorophenyl)-3-methylpyrazole-4-carboxylic acid (PubChem CID 107539648) has the molecular formula C12H7BrFN3O2 and a molecular weight of 324.11 g/mol. Its IUPAC name is 1-(3-bromo-4-cyano-2-fluorophenyl)-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-4-cyano-2-fluorophenyl)-3-methylpyrazole-4-carboxylic acid
PubChem CID107539648
Molecular FormulaC12H7BrFN3O2
Molecular Weight324.11 g/mol
Exact Mass322.97
IUPAC Name1-(3-bromo-4-cyano-2-fluorophenyl)-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2ccc(C#N)c(Br)c2F)cc1C(=O)O
InChIInChI=1S/C12H7BrFN3O2/c1-6-8(12(18)19)5-17(16-6)9-3-2-7(4-15)10(13)11(9)14/h2-3,5H,1H3,(H,18,19)
InChIKeyIMQCZZHFGAZGKU-UHFFFAOYSA-N
XLogP2.65
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.11
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(3-bromo-4-cyano-2-fluorophenyl)pyrazole-4-carboxylate
CID 107534209
1-(3-bromo-4-cyano-2-fluorophenyl)piperidine-4-carboxylic acid
CID 107532773
1-(3-bromo-4-cyano-2-fluorophenyl)-4-methylpiperidine-4-carboxylic acid
CID 107532839
2-bromo-3-fluoro-4-(4-methylpyrazol-1-yl)benzoic acid
CID 107540586
1-[(3-cyano-2-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 107118637
2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 107535753
4-(3-bromo-4-cyano-2-fluorophenoxy)-2-methylbenzoic acid
CID 107672641
2-(3-bromo-4-cyano-2-fluorophenyl)acetic acid
CID 130776363
3-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-4-yl]propanoic acid
CID 107532828
2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzonitrile
CID 107533122
1-(3-bromo-4-cyano-2-fluorophenyl)-3-propylpyrrolidine-3-carboxylic acid
CID 107532845
methyl 2-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-2-yl]acetate
CID 107539680

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-cyano-2-fluorophenyl)-3-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-bromo-4-cyano-2-fluorophenyl)-3-methylpyrazole-4-carboxylic acid (CID 107539648) is 1-(3-bromo-4-cyano-2-fluorophenyl)-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-4-cyano-2-fluorophenyl)-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-bromo-4-cyano-2-fluorophenyl)-3-methylpyrazole-4-carboxylic acid is Cc1nn(-c2ccc(C#N)c(Br)c2F)cc1C(=O)O.
What is the InChIKey of 1-(3-bromo-4-cyano-2-fluorophenyl)-3-methylpyrazole-4-carboxylic acid?
The InChIKey is IMQCZZHFGAZGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrFN3O2/c1-6-8(12(18)19)5-17(16-6)9-3-2-7(4-15)10(13)11(9)14/h2-3,5H,1H3,(H,18,19).
What are the key properties of 1-(3-bromo-4-cyano-2-fluorophenyl)-3-methylpyrazole-4-carboxylic acid?
1-(3-bromo-4-cyano-2-fluorophenyl)-3-methylpyrazole-4-carboxylic acid has a molecular weight of 324.11 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-cyano-2-fluorophenyl)-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 107539648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).