5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid

C12H11FN2O2 — CID 55172128

IUPAC5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid
SMILESCc1cnn(Cc2ccc(F)cc2C(=O)O)c1
InChIInChI=1S/C12H11FN2O2/c1-8-5-14-15(6-8)7-9-2-3-10(13)4-11(9)12(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyYPUYJSJHLOLTGZ-UHFFFAOYSA-N
MW234.23 g/mol
LogP2.08
Rot. Bonds3

About 5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid

5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid (PubChem CID 55172128) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is 5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid
PubChem CID55172128
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid
SMILESCc1cnn(Cc2ccc(F)cc2C(=O)O)c1
InChIInChI=1S/C12H11FN2O2/c1-8-5-14-15(6-8)7-9-2-3-10(13)4-11(9)12(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyYPUYJSJHLOLTGZ-UHFFFAOYSA-N
XLogP2.08
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid
CID 104651148
[5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]phenyl]boronic acid
CID 54971022
5-fluoro-2-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 63292739
1-[(2,4-difluorophenyl)methyl]pyrazole-4-carboxylic acid
CID 55045761
2-[(4-methylpyrazol-1-yl)methyl]furan-3-carboxylic acid
CID 60873102
1-methyl-5-[(4-methylpyrazol-1-yl)methyl]pyrazole-4-carboxylic acid
CID 116630240
3-[(4-methylpyrazol-1-yl)methyl]pyridine-2-carboxylic acid
CID 63073046
2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-5-fluorobenzoic acid
CID 63292695
2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorobenzoic acid
CID 55172318
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-methylpyrazol-1-yl)acetamide
CID 19526561
5-fluoro-2-[(4-methylphenoxy)methyl]benzoic acid
CID 63292702
5-fluoro-2-[(6-methyl-3-pyridinyl)oxymethyl]benzoic acid
CID 55173092

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid?
The IUPAC name of 5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid (CID 55172128) is 5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid is Cc1cnn(Cc2ccc(F)cc2C(=O)O)c1.
What is the InChIKey of 5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid?
The InChIKey is YPUYJSJHLOLTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2/c1-8-5-14-15(6-8)7-9-2-3-10(13)4-11(9)12(16)17/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid?
5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid has a molecular weight of 234.23 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 55172128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).