3-ethyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid

C13H14N2O4 — CID 126576153

IUPAC3-ethyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid
SMILESCCc1cccc(C(=O)O)c1COc1ccn(O)n1
InChIInChI=1S/C13H14N2O4/c1-2-9-4-3-5-10(13(16)17)11(9)8-19-12-6-7-15(18)14-12/h3-7,18H,2,8H2,1H3,(H,16,17)
InChIKeyOLTLBNVOUYRSGS-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.96
Rot. Bonds5

About 3-ethyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid

3-ethyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid (PubChem CID 126576153) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-ethyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-ethyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid
PubChem CID126576153
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name3-ethyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid
SMILESCCc1cccc(C(=O)O)c1COc1ccn(O)n1
InChIInChI=1S/C13H14N2O4/c1-2-9-4-3-5-10(13(16)17)11(9)8-19-12-6-7-15(18)14-12/h3-7,18H,2,8H2,1H3,(H,16,17)
InChIKeyOLTLBNVOUYRSGS-UHFFFAOYSA-N
XLogP1.96
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoic acid
CID 126579823
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoic acid
CID 126579361
N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propylbenzamide
CID 126580039
ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propylbenzoate
CID 126579222
3-bromo-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide
CID 126579440
methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoate
CID 126575695
N-chloro-3-ethyl-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide
CID 157106420
3-ethyl-2-(methoxymethyl)benzoic acid
CID 177243799
N-chloro-3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzamide
CID 155217832
3-ethylsulfanyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide
CID 126579651
3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzamide
CID 126579687
propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-iodobenzoate
CID 126579275

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid?
The IUPAC name of 3-ethyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid (CID 126576153) is 3-ethyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid.
What is the SMILES notation for 3-ethyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid?
The canonical SMILES for 3-ethyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid is CCc1cccc(C(=O)O)c1COc1ccn(O)n1.
What is the InChIKey of 3-ethyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid?
The InChIKey is OLTLBNVOUYRSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-2-9-4-3-5-10(13(16)17)11(9)8-19-12-6-7-15(18)14-12/h3-7,18H,2,8H2,1H3,(H,16,17).
What are the key properties of 3-ethyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid?
3-ethyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid has a molecular weight of 262.26 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid is sourced from PubChem (CID 126576153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).