3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzoic acid

C12H12N2O3 — CID 174424162

IUPAC3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2nccc2CO)c1
InChIInChI=1S/C12H12N2O3/c15-8-11-4-5-13-14(11)7-9-2-1-3-10(6-9)12(16)17/h1-6,15H,7-8H2,(H,16,17)
InChIKeyBDOWOFNRFQNWIS-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.12
Rot. Bonds4

About 3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzoic acid

3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzoic acid (PubChem CID 174424162) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzoic acid
PubChem CID174424162
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2nccc2CO)c1
InChIInChI=1S/C12H12N2O3/c15-8-11-4-5-13-14(11)7-9-2-1-3-10(6-9)12(16)17/h1-6,15H,7-8H2,(H,16,17)
InChIKeyBDOWOFNRFQNWIS-UHFFFAOYSA-N
XLogP1.12
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzoic acid (CID 174424162) is 3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2nccc2CO)c1.
What is the InChIKey of 3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzoic acid?
The InChIKey is BDOWOFNRFQNWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c15-8-11-4-5-13-14(11)7-9-2-1-3-10(6-9)12(16)17/h1-6,15H,7-8H2,(H,16,17).
What are the key properties of 3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzoic acid?
3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzoic acid has a molecular weight of 232.24 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 174424162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).