1-[2-fluoro-6-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxylic acid

C12H11FN2O3 — CID 141297444

IUPAC1-[2-fluoro-6-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2c(F)cccc2CO)cc1C(=O)O
InChIInChI=1S/C12H11FN2O3/c1-7-9(12(17)18)5-15(14-7)11-8(6-16)3-2-4-10(11)13/h2-5,16H,6H2,1H3,(H,17,18)
InChIKeyRGKVZDGWJBYSQQ-UHFFFAOYSA-N
MW250.23 g/mol
LogP1.51
Rot. Bonds3

About 1-[2-fluoro-6-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxylic acid

1-[2-fluoro-6-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxylic acid (PubChem CID 141297444) has the molecular formula C12H11FN2O3 and a molecular weight of 250.23 g/mol. Its IUPAC name is 1-[2-fluoro-6-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-fluoro-6-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxylic acid
PubChem CID141297444
Molecular FormulaC12H11FN2O3
Molecular Weight250.23 g/mol
Exact Mass250.08
IUPAC Name1-[2-fluoro-6-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2c(F)cccc2CO)cc1C(=O)O
InChIInChI=1S/C12H11FN2O3/c1-7-9(12(17)18)5-15(14-7)11-8(6-16)3-2-4-10(11)13/h2-5,16H,6H2,1H3,(H,17,18)
InChIKeyRGKVZDGWJBYSQQ-UHFFFAOYSA-N
XLogP1.51
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-fluoro-6-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxylic acid (CID 141297444) is 1-[2-fluoro-6-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-fluoro-6-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-fluoro-6-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxylic acid is Cc1nn(-c2c(F)cccc2CO)cc1C(=O)O.
What is the InChIKey of 1-[2-fluoro-6-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxylic acid?
The InChIKey is RGKVZDGWJBYSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3/c1-7-9(12(17)18)5-15(14-7)11-8(6-16)3-2-4-10(11)13/h2-5,16H,6H2,1H3,(H,17,18).
What are the key properties of 1-[2-fluoro-6-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxylic acid?
1-[2-fluoro-6-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxylic acid has a molecular weight of 250.23 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-6-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 141297444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).