4-bromo-1-(2,2-difluoroethyl)pyrazole-5-carboxylic acid

C6H5BrF2N2O2 — CID 122171243

IUPAC4-bromo-1-(2,2-difluoroethyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1c(Br)cnn1CC(F)F
InChIInChI=1S/C6H5BrF2N2O2/c7-3-1-10-11(2-4(8)9)5(3)6(12)13/h1,4H,2H2,(H,12,13)
InChIKeyKGTUAVJLPCTNRS-UHFFFAOYSA-N
MW255.02 g/mol
LogP1.61
Rot. Bonds3

About 4-bromo-1-(2,2-difluoroethyl)pyrazole-5-carboxylic acid

4-bromo-1-(2,2-difluoroethyl)pyrazole-5-carboxylic acid (PubChem CID 122171243) has the molecular formula C6H5BrF2N2O2 and a molecular weight of 255.02 g/mol. Its IUPAC name is 4-bromo-1-(2,2-difluoroethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-(2,2-difluoroethyl)pyrazole-5-carboxylic acid
PubChem CID122171243
Molecular FormulaC6H5BrF2N2O2
Molecular Weight255.02 g/mol
Exact Mass253.95
IUPAC Name4-bromo-1-(2,2-difluoroethyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1c(Br)cnn1CC(F)F
InChIInChI=1S/C6H5BrF2N2O2/c7-3-1-10-11(2-4(8)9)5(3)6(12)13/h1,4H,2H2,(H,12,13)
InChIKeyKGTUAVJLPCTNRS-UHFFFAOYSA-N
XLogP1.61
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.02
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,2-difluoroethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 4-bromo-1-(2,2-difluoroethyl)pyrazole-5-carboxylic acid (CID 122171243) is 4-bromo-1-(2,2-difluoroethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-1-(2,2-difluoroethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-1-(2,2-difluoroethyl)pyrazole-5-carboxylic acid is O=C(O)c1c(Br)cnn1CC(F)F.
What is the InChIKey of 4-bromo-1-(2,2-difluoroethyl)pyrazole-5-carboxylic acid?
The InChIKey is KGTUAVJLPCTNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrF2N2O2/c7-3-1-10-11(2-4(8)9)5(3)6(12)13/h1,4H,2H2,(H,12,13).
What are the key properties of 4-bromo-1-(2,2-difluoroethyl)pyrazole-5-carboxylic acid?
4-bromo-1-(2,2-difluoroethyl)pyrazole-5-carboxylic acid has a molecular weight of 255.02 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,2-difluoroethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 122171243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).