4-bromo-5-(2-fluorophenyl)-1-propan-2-ylpyrazole-3-carboxylic acid

C13H12BrFN2O2 — CID 116858360

IUPAC4-bromo-5-(2-fluorophenyl)-1-propan-2-ylpyrazole-3-carboxylic acid
SMILESCC(C)n1nc(C(=O)O)c(Br)c1-c1ccccc1F
InChIInChI=1S/C13H12BrFN2O2/c1-7(2)17-12(8-5-3-4-6-9(8)15)10(14)11(16-17)13(18)19/h3-7H,1-2H3,(H,18,19)
InChIKeyZZZXPXLTBNHVLL-UHFFFAOYSA-N
MW327.15 g/mol
LogP3.73
Rot. Bonds3

About 4-bromo-5-(2-fluorophenyl)-1-propan-2-ylpyrazole-3-carboxylic acid

4-bromo-5-(2-fluorophenyl)-1-propan-2-ylpyrazole-3-carboxylic acid (PubChem CID 116858360) has the molecular formula C13H12BrFN2O2 and a molecular weight of 327.15 g/mol. Its IUPAC name is 4-bromo-5-(2-fluorophenyl)-1-propan-2-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-(2-fluorophenyl)-1-propan-2-ylpyrazole-3-carboxylic acid
PubChem CID116858360
Molecular FormulaC13H12BrFN2O2
Molecular Weight327.15 g/mol
Exact Mass326.01
IUPAC Name4-bromo-5-(2-fluorophenyl)-1-propan-2-ylpyrazole-3-carboxylic acid
SMILESCC(C)n1nc(C(=O)O)c(Br)c1-c1ccccc1F
InChIInChI=1S/C13H12BrFN2O2/c1-7(2)17-12(8-5-3-4-6-9(8)15)10(14)11(16-17)13(18)19/h3-7H,1-2H3,(H,18,19)
InChIKeyZZZXPXLTBNHVLL-UHFFFAOYSA-N
XLogP3.73
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.15
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-fluorophenyl)-1,4-dimethylpyrazole-3-carboxylic acid
CID 105494099
4-bromo-1-methyl-5-naphthalen-1-ylpyrazole-3-carboxylic acid
CID 116858289
(E)-but-2-enedioic acid;1-propan-2-ylindazole-3-carboxylic acid
CID 162310578
1-(2-ethylphenyl)-5-(2-fluorophenyl)triazole-4-carboxylic acid
CID 94940430
5-(2-methoxyphenyl)-1-propan-2-yltriazole-4-carboxylic acid
CID 82206744
2-(2-fluorophenyl)-1-methylindole-3-carboxylic acid
CID 19005913
4-bromo-5-cyclobutyl-1-propan-2-ylpyrazole-3-carboxylic acid
CID 116858369
2-[2-(2-fluorophenyl)benzimidazol-1-yl]propanoic acid
CID 82144659
4-bromo-3-methylsulfanyl-1-propan-2-ylpyrazole-5-carboxylic acid
CID 83867096
5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid
CID 82221246
4-(2-fluorophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid
CID 82472519
5-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 62268890

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2-fluorophenyl)-1-propan-2-ylpyrazole-3-carboxylic acid?
The IUPAC name of 4-bromo-5-(2-fluorophenyl)-1-propan-2-ylpyrazole-3-carboxylic acid (CID 116858360) is 4-bromo-5-(2-fluorophenyl)-1-propan-2-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-5-(2-fluorophenyl)-1-propan-2-ylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-bromo-5-(2-fluorophenyl)-1-propan-2-ylpyrazole-3-carboxylic acid is CC(C)n1nc(C(=O)O)c(Br)c1-c1ccccc1F.
What is the InChIKey of 4-bromo-5-(2-fluorophenyl)-1-propan-2-ylpyrazole-3-carboxylic acid?
The InChIKey is ZZZXPXLTBNHVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2/c1-7(2)17-12(8-5-3-4-6-9(8)15)10(14)11(16-17)13(18)19/h3-7H,1-2H3,(H,18,19).
What are the key properties of 4-bromo-5-(2-fluorophenyl)-1-propan-2-ylpyrazole-3-carboxylic acid?
4-bromo-5-(2-fluorophenyl)-1-propan-2-ylpyrazole-3-carboxylic acid has a molecular weight of 327.15 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2-fluorophenyl)-1-propan-2-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 116858360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).