5-[(2-hydroxyphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid

C12H12N2O4 — CID 117217155

IUPAC5-[(2-hydroxyphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1COc1ccccc1O
InChIInChI=1S/C12H12N2O4/c1-14-8(6-9(13-14)12(16)17)7-18-11-5-3-2-4-10(11)15/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyMHKPZCUHFIBKKL-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.40
Rot. Bonds4

About 5-[(2-hydroxyphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid

5-[(2-hydroxyphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 117217155) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 5-[(2-hydroxyphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-hydroxyphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID117217155
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name5-[(2-hydroxyphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1COc1ccccc1O
InChIInChI=1S/C12H12N2O4/c1-14-8(6-9(13-14)12(16)17)7-18-11-5-3-2-4-10(11)15/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyMHKPZCUHFIBKKL-UHFFFAOYSA-N
XLogP1.40
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxyphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[(2-hydroxyphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid (CID 117217155) is 5-[(2-hydroxyphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[(2-hydroxyphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[(2-hydroxyphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1COc1ccccc1O.
What is the InChIKey of 5-[(2-hydroxyphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is MHKPZCUHFIBKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-14-8(6-9(13-14)12(16)17)7-18-11-5-3-2-4-10(11)15/h2-6,15H,7H2,1H3,(H,16,17).
What are the key properties of 5-[(2-hydroxyphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid?
5-[(2-hydroxyphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 248.24 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxyphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117217155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).