2-(4-bromo-1-phenylpyrazol-5-yl)-2,2-difluoroacetic acid

C11H7BrF2N2O2 — CID 115053519

IUPAC2-(4-bromo-1-phenylpyrazol-5-yl)-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)c1c(Br)cnn1-c1ccccc1
InChIInChI=1S/C11H7BrF2N2O2/c12-8-6-15-16(7-4-2-1-3-5-7)9(8)11(13,14)10(17)18/h1-6H,(H,17,18)
InChIKeyKGLJEITVULQGCQ-UHFFFAOYSA-N
MW317.09 g/mol
LogP2.81
Rot. Bonds3

About 2-(4-bromo-1-phenylpyrazol-5-yl)-2,2-difluoroacetic acid

2-(4-bromo-1-phenylpyrazol-5-yl)-2,2-difluoroacetic acid (PubChem CID 115053519) has the molecular formula C11H7BrF2N2O2 and a molecular weight of 317.09 g/mol. Its IUPAC name is 2-(4-bromo-1-phenylpyrazol-5-yl)-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(4-bromo-1-phenylpyrazol-5-yl)-2,2-difluoroacetic acid
PubChem CID115053519
Molecular FormulaC11H7BrF2N2O2
Molecular Weight317.09 g/mol
Exact Mass315.97
IUPAC Name2-(4-bromo-1-phenylpyrazol-5-yl)-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)c1c(Br)cnn1-c1ccccc1
InChIInChI=1S/C11H7BrF2N2O2/c12-8-6-15-16(7-4-2-1-3-5-7)9(8)11(13,14)10(17)18/h1-6H,(H,17,18)
InChIKeyKGLJEITVULQGCQ-UHFFFAOYSA-N
XLogP2.81
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.09
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-1-phenylpyrazol-5-yl)-2,2-difluoroethanamine
CID 115053464
4-bromo-1-(3-bromophenyl)-5-(trifluoromethyl)pyrazole
CID 43542709
N-[4-bromo-3-(trifluoromethyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 24665224
1-phenyl-5-(trifluoromethyl)pyrazol-4-amine
CID 42609359
4-bromo-1-(2-bromophenyl)-5-(trifluoromethyl)pyrazole
CID 43542859
1-(2-bromophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 11142236
2-phenylethanamine;1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride
CID 158062941
S-(4-chlorophenyl) 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate
CID 2807996
N-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2807979
N-[1-(2-bromophenyl)ethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55455226
2-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]pyridine
CID 29078485
1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;pyridin-3-ylmethanamine
CID 159637242

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1-phenylpyrazol-5-yl)-2,2-difluoroacetic acid?
The IUPAC name of 2-(4-bromo-1-phenylpyrazol-5-yl)-2,2-difluoroacetic acid (CID 115053519) is 2-(4-bromo-1-phenylpyrazol-5-yl)-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(4-bromo-1-phenylpyrazol-5-yl)-2,2-difluoroacetic acid?
The canonical SMILES for 2-(4-bromo-1-phenylpyrazol-5-yl)-2,2-difluoroacetic acid is O=C(O)C(F)(F)c1c(Br)cnn1-c1ccccc1.
What is the InChIKey of 2-(4-bromo-1-phenylpyrazol-5-yl)-2,2-difluoroacetic acid?
The InChIKey is KGLJEITVULQGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF2N2O2/c12-8-6-15-16(7-4-2-1-3-5-7)9(8)11(13,14)10(17)18/h1-6H,(H,17,18).
What are the key properties of 2-(4-bromo-1-phenylpyrazol-5-yl)-2,2-difluoroacetic acid?
2-(4-bromo-1-phenylpyrazol-5-yl)-2,2-difluoroacetic acid has a molecular weight of 317.09 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1-phenylpyrazol-5-yl)-2,2-difluoroacetic acid is sourced from PubChem (CID 115053519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).