3-(4-bromo-2-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid

C14H14BrFN2O2 — CID 82970535

IUPAC3-(4-bromo-2-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
SMILESCC(C)Cn1cc(C(=O)O)c(-c2ccc(Br)cc2F)n1
InChIInChI=1S/C14H14BrFN2O2/c1-8(2)6-18-7-11(14(19)20)13(17-18)10-4-3-9(15)5-12(10)16/h3-5,7-8H,6H2,1-2H3,(H,19,20)
InChIKeyMWPWWZUVINKQCL-UHFFFAOYSA-N
MW341.18 g/mol
LogP3.81
Rot. Bonds4

About 3-(4-bromo-2-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid

3-(4-bromo-2-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid (PubChem CID 82970535) has the molecular formula C14H14BrFN2O2 and a molecular weight of 341.18 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
PubChem CID82970535
Molecular FormulaC14H14BrFN2O2
Molecular Weight341.18 g/mol
Exact Mass340.02
IUPAC Name3-(4-bromo-2-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
SMILESCC(C)Cn1cc(C(=O)O)c(-c2ccc(Br)cc2F)n1
InChIInChI=1S/C14H14BrFN2O2/c1-8(2)6-18-7-11(14(19)20)13(17-18)10-4-3-9(15)5-12(10)16/h3-5,7-8H,6H2,1-2H3,(H,19,20)
InChIKeyMWPWWZUVINKQCL-UHFFFAOYSA-N
XLogP3.81
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid (CID 82970535) is 3-(4-bromo-2-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid is CC(C)Cn1cc(C(=O)O)c(-c2ccc(Br)cc2F)n1.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid?
The InChIKey is MWPWWZUVINKQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O2/c1-8(2)6-18-7-11(14(19)20)13(17-18)10-4-3-9(15)5-12(10)16/h3-5,7-8H,6H2,1-2H3,(H,19,20).
What are the key properties of 3-(4-bromo-2-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid?
3-(4-bromo-2-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid has a molecular weight of 341.18 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 82970535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).