1-methyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid

C12H12N2O3 — CID 117216611

IUPAC1-methyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid
SMILESCn1ncc(COc2ccccc2)c1C(=O)O
InChIInChI=1S/C12H12N2O3/c1-14-11(12(15)16)9(7-13-14)8-17-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16)
InChIKeyZANGMSYDODHXBZ-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.70
Rot. Bonds4

About 1-methyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid

1-methyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid (PubChem CID 117216611) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 1-methyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid
PubChem CID117216611
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name1-methyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid
SMILESCn1ncc(COc2ccccc2)c1C(=O)O
InChIInChI=1S/C12H12N2O3/c1-14-11(12(15)16)9(7-13-14)8-17-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16)
InChIKeyZANGMSYDODHXBZ-UHFFFAOYSA-N
XLogP1.70
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-hydroxyphenoxy)methyl]-1-methylpyrazole-5-carboxylic acid
CID 117216650
1-ethyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid
CID 117216813
1-(4-bromo-1-methylpyrazol-5-yl)-3-phenoxypropan-1-one
CID 114638769
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-methylpyrazole-5-carboxylic acid
CID 117216576
4-[[(2-benzyl-3-phenylpropanoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 166396192
acetic acid;2-(phenoxymethyl)benzoic acid
CID 154809758
4-(azepan-1-ylmethyl)-1-methylpyrazole-5-carboxylic acid
CID 117216595
1-methyl-4-[2-(phenoxymethyl)phenyl]tetrazol-5-one
CID 134251488
ethyl 5-(phenoxymethyl)pyridazine-4-carboxylate
CID 15212302
4-(3-ethylphenoxy)-1-methylpyrazole-5-carboxylic acid
CID 171832438
1-methyl-5-[(3-methylphenoxy)methyl]pyrazole-4-carboxylic acid
CID 116629519
1-methylpyrazole-4,5-dicarboxylic acid
CID 19623309

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid (CID 117216611) is 1-methyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid is Cn1ncc(COc2ccccc2)c1C(=O)O.
What is the InChIKey of 1-methyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid?
The InChIKey is ZANGMSYDODHXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-14-11(12(15)16)9(7-13-14)8-17-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16).
What are the key properties of 1-methyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid?
1-methyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 117216611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).