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

C12H12N2O3 — CID 170457592

IUPAC4-[3-(hydroxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(-c2cccc(CO)c2)c(C(=O)O)n1
InChIInChI=1S/C12H12N2O3/c1-14-6-10(11(13-14)12(16)17)9-4-2-3-8(5-9)7-15/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyVLGWBNSYLFCORR-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.28
Rot. Bonds3

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

4-[3-(hydroxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 170457592) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID170457592
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name4-[3-(hydroxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(-c2cccc(CO)c2)c(C(=O)O)n1
InChIInChI=1S/C12H12N2O3/c1-14-6-10(11(13-14)12(16)17)9-4-2-3-8(5-9)7-15/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyVLGWBNSYLFCORR-UHFFFAOYSA-N
XLogP1.28
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 83647480
1-methyl-4-phenylpyrazole-3-carboxamide
CID 71145159
1-methyl-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazole-3-carboxylic acid
CID 118072863
4-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 122567754
1-methyl-4-pyrimidin-2-ylpyrazole-3-carboxylic acid
CID 130298603
5-[3-(hydroxymethyl)phenyl]-1,3-oxazole-4-carboxylic acid
CID 66928357
3-(3-chlorophenyl)-1-methylpyrazole-4-carboxylic acid
CID 43141384
3-[3-(hydroxymethyl)phenyl]-2-methoxybenzoic acid
CID 53225350
3-(hydroxymethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzoic acid
CID 146456997
4-(2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 83645102
2-[3-[3-(hydroxymethyl)phenyl]phenyl]acetic acid
CID 1392506
2-[3-(hydroxymethyl)phenyl]pyridin-3-ol
CID 53217569

Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[3-(hydroxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid (CID 170457592) is 4-[3-(hydroxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[3-(hydroxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[3-(hydroxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid is Cn1cc(-c2cccc(CO)c2)c(C(=O)O)n1.
What is the InChIKey of 4-[3-(hydroxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is VLGWBNSYLFCORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-14-6-10(11(13-14)12(16)17)9-4-2-3-8(5-9)7-15/h2-6,15H,7H2,1H3,(H,16,17).
What are the key properties of 4-[3-(hydroxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid?
4-[3-(hydroxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 170457592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).