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

C12H11FN2O2 — CID 104651148

IUPAC4-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid
SMILESCc1cnn(Cc2cc(F)ccc2C(=O)O)c1
InChIInChI=1S/C12H11FN2O2/c1-8-5-14-15(6-8)7-9-4-10(13)2-3-11(9)12(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyZSKILDJUTNFXQQ-UHFFFAOYSA-N
MW234.23 g/mol
LogP2.08
Rot. Bonds3

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

4-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid (PubChem CID 104651148) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid
PubChem CID104651148
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name4-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid
SMILESCc1cnn(Cc2cc(F)ccc2C(=O)O)c1
InChIInChI=1S/C12H11FN2O2/c1-8-5-14-15(6-8)7-9-4-10(13)2-3-11(9)12(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyZSKILDJUTNFXQQ-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

5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid
CID 55172128
[5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]phenyl]boronic acid
CID 54971022
2-ethyl-4-fluorobenzoic acid
CID 22101376
2-[(4-methylpyrazol-1-yl)methyl]furan-3-carboxylic acid
CID 60873102
1-[(2,4-difluorophenyl)methyl]pyrazole-4-carboxylic acid
CID 55045761
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-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzoic acid
CID 107908250
4-fluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 114014668
4-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid
CID 107908925
4-fluoro-2-[(5-methylindol-1-yl)methyl]benzoic acid
CID 107908248
2-[(dimethylamino)methyl]-4-fluorobenzoic acid
CID 107907408

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid?
The IUPAC name of 4-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid (CID 104651148) is 4-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid is Cc1cnn(Cc2cc(F)ccc2C(=O)O)c1.
What is the InChIKey of 4-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid?
The InChIKey is ZSKILDJUTNFXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2/c1-8-5-14-15(6-8)7-9-4-10(13)2-3-11(9)12(16)17/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 4-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid?
4-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 4-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 104651148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).