2-fluoro-6-(1-methylpyrazol-4-yl)benzoic acid

C11H9FN2O2 — CID 114560297

IUPAC2-fluoro-6-(1-methylpyrazol-4-yl)benzoic acid
SMILESCn1cc(-c2cccc(F)c2C(=O)O)cn1
InChIInChI=1S/C11H9FN2O2/c1-14-6-7(5-13-14)8-3-2-4-9(12)10(8)11(15)16/h2-6H,1H3,(H,15,16)
InChIKeyJXRVFUMUCFRDMY-UHFFFAOYSA-N
MW220.20 g/mol
LogP1.92
Rot. Bonds2

About 2-fluoro-6-(1-methylpyrazol-4-yl)benzoic acid

2-fluoro-6-(1-methylpyrazol-4-yl)benzoic acid (PubChem CID 114560297) has the molecular formula C11H9FN2O2 and a molecular weight of 220.20 g/mol. Its IUPAC name is 2-fluoro-6-(1-methylpyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-(1-methylpyrazol-4-yl)benzoic acid
PubChem CID114560297
Molecular FormulaC11H9FN2O2
Molecular Weight220.20 g/mol
Exact Mass220.06
IUPAC Name2-fluoro-6-(1-methylpyrazol-4-yl)benzoic acid
SMILESCn1cc(-c2cccc(F)c2C(=O)O)cn1
InChIInChI=1S/C11H9FN2O2/c1-14-6-7(5-13-14)8-3-2-4-9(12)10(8)11(15)16/h2-6H,1H3,(H,15,16)
InChIKeyJXRVFUMUCFRDMY-UHFFFAOYSA-N
XLogP1.92
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-5-phenyl-1H-pyrazole-4-carboxylic acid
CID 2795474
3-(1H-pyrazol-1-ylmethyl)benzoic acid
CID 1263648
4-(1H-pyrazol-1-ylmethyl)benzoic acid
CID 6484268
3-((4-bromo-1H-pyrazol-1-yl)methyl)benzoic acid
CID 661034
Benzoic acid, 3-((4-chloro-1H-pyrazol-1-yl)methyl)-
CID 585566
3-(2,4-difluorophenyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 43141375
4-(1-methyl-1H-pyrazol-3-yl)benzoic acid
CID 24229466
US10617680, Example 154
CID 135355244
US10617680, Example 155
CID 135355561
4-[(4-Bromo-1H-pyrazol-1-yl)methyl]benzoic acid
CID 585637
1-Methyl-3-phenyl-1H-pyrazole-4-carboxylic acid
CID 13692441
1-methyl-4-phenyl-1H-pyrazole-5-carboxylic acid
CID 15032474

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(1-methylpyrazol-4-yl)benzoic acid?
The IUPAC name of 2-fluoro-6-(1-methylpyrazol-4-yl)benzoic acid (CID 114560297) is 2-fluoro-6-(1-methylpyrazol-4-yl)benzoic acid.
What is the SMILES notation for 2-fluoro-6-(1-methylpyrazol-4-yl)benzoic acid?
The canonical SMILES for 2-fluoro-6-(1-methylpyrazol-4-yl)benzoic acid is Cn1cc(-c2cccc(F)c2C(=O)O)cn1.
What is the InChIKey of 2-fluoro-6-(1-methylpyrazol-4-yl)benzoic acid?
The InChIKey is JXRVFUMUCFRDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O2/c1-14-6-7(5-13-14)8-3-2-4-9(12)10(8)11(15)16/h2-6H,1H3,(H,15,16).
What are the key properties of 2-fluoro-6-(1-methylpyrazol-4-yl)benzoic acid?
2-fluoro-6-(1-methylpyrazol-4-yl)benzoic acid has a molecular weight of 220.20 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(1-methylpyrazol-4-yl)benzoic acid is sourced from PubChem (CID 114560297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).