1-[(5-bromo-2-fluorophenyl)methyl]pyrazole-4-carboxylic acid

C11H8BrFN2O2 — CID 43565358

IUPAC1-[(5-bromo-2-fluorophenyl)methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2cc(Br)ccc2F)c1
InChIInChI=1S/C11H8BrFN2O2/c12-9-1-2-10(13)7(3-9)5-15-6-8(4-14-15)11(16)17/h1-4,6H,5H2,(H,16,17)
InChIKeyOQOXMDFAHQFVBN-UHFFFAOYSA-N
MW299.10 g/mol
LogP2.53
Rot. Bonds3

About 1-[(5-bromo-2-fluorophenyl)methyl]pyrazole-4-carboxylic acid

1-[(5-bromo-2-fluorophenyl)methyl]pyrazole-4-carboxylic acid (PubChem CID 43565358) has the molecular formula C11H8BrFN2O2 and a molecular weight of 299.10 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)methyl]pyrazole-4-carboxylic acid
PubChem CID43565358
Molecular FormulaC11H8BrFN2O2
Molecular Weight299.10 g/mol
Exact Mass297.98
IUPAC Name1-[(5-bromo-2-fluorophenyl)methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2cc(Br)ccc2F)c1
InChIInChI=1S/C11H8BrFN2O2/c12-9-1-2-10(13)7(3-9)5-15-6-8(4-14-15)11(16)17/h1-4,6H,5H2,(H,16,17)
InChIKeyOQOXMDFAHQFVBN-UHFFFAOYSA-N
XLogP2.53
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.10
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-difluorophenyl)methyl]pyrazole-4-carboxylic acid
CID 55045761
5-bromo-1-[(5-bromo-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid
CID 79113235
1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 103049873
1-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 62581065
1-[2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502809
1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
CID 62731055
3-[(5-bromo-2-oxo-1-pyridinyl)methyl]-4-fluorobenzoic acid
CID 107452073
1-[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63753876
1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63754609
5-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538718
4-bromo-1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-3-amine
CID 61175428
1-[2-(3-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 43565364

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]pyrazole-4-carboxylic acid (CID 43565358) is 1-[(5-bromo-2-fluorophenyl)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)methyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(Cc2cc(Br)ccc2F)c1.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)methyl]pyrazole-4-carboxylic acid?
The InChIKey is OQOXMDFAHQFVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN2O2/c12-9-1-2-10(13)7(3-9)5-15-6-8(4-14-15)11(16)17/h1-4,6H,5H2,(H,16,17).
What are the key properties of 1-[(5-bromo-2-fluorophenyl)methyl]pyrazole-4-carboxylic acid?
1-[(5-bromo-2-fluorophenyl)methyl]pyrazole-4-carboxylic acid has a molecular weight of 299.10 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluorophenyl)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 43565358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).