4-[(4-hydroxyphenoxy)methyl]-1-methylpyrazole-5-carboxylic acid

C12H12N2O4 — CID 117216650

IUPAC4-[(4-hydroxyphenoxy)methyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(COc2ccc(O)cc2)c1C(=O)O
InChIInChI=1S/C12H12N2O4/c1-14-11(12(16)17)8(6-13-14)7-18-10-4-2-9(15)3-5-10/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyGHTQCVXYXPDHPO-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.40
Rot. Bonds4

About 4-[(4-hydroxyphenoxy)methyl]-1-methylpyrazole-5-carboxylic acid

4-[(4-hydroxyphenoxy)methyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 117216650) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 4-[(4-hydroxyphenoxy)methyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-hydroxyphenoxy)methyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID117216650
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name4-[(4-hydroxyphenoxy)methyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(COc2ccc(O)cc2)c1C(=O)O
InChIInChI=1S/C12H12N2O4/c1-14-11(12(16)17)8(6-13-14)7-18-10-4-2-9(15)3-5-10/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyGHTQCVXYXPDHPO-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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Related Compounds

1-methyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid
CID 117216611
1-ethyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid
CID 117216813
4-[(4-hydroxyphenoxy)methyl]-1,2-oxazole-5-carboxylic acid
CID 117216273
4-(azepan-1-ylmethyl)-1-methylpyrazole-5-carboxylic acid
CID 117216595
4-[(1,5-dimethylimidazol-2-yl)methoxy]phenol
CID 117188417
4-[[(2-bromo-4-methoxybenzoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 166369316
4-[[[2-chloro-4-(2-methoxyethoxy)benzoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 166396251
1-methylpyrazole-4,5-dicarboxylic acid
CID 19623309
4-methoxy-1-methylpyrazole-5-carboxylic acid
CID 46398720
2-[(4-methoxyphenoxy)methyl]-3-methylimidazole-4-carboxylic acid
CID 117188427
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-methylpyrazole-5-carboxylic acid
CID 117216576
4-chloro-1-methylpyrazole-5-carboxylic acid
CID 670823

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxyphenoxy)methyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[(4-hydroxyphenoxy)methyl]-1-methylpyrazole-5-carboxylic acid (CID 117216650) is 4-[(4-hydroxyphenoxy)methyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[(4-hydroxyphenoxy)methyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[(4-hydroxyphenoxy)methyl]-1-methylpyrazole-5-carboxylic acid is Cn1ncc(COc2ccc(O)cc2)c1C(=O)O.
What is the InChIKey of 4-[(4-hydroxyphenoxy)methyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is GHTQCVXYXPDHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-14-11(12(16)17)8(6-13-14)7-18-10-4-2-9(15)3-5-10/h2-6,15H,7H2,1H3,(H,16,17).
What are the key properties of 4-[(4-hydroxyphenoxy)methyl]-1-methylpyrazole-5-carboxylic acid?
4-[(4-hydroxyphenoxy)methyl]-1-methylpyrazole-5-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 4-[(4-hydroxyphenoxy)methyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 117216650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).