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

C12H12N2O4 — CID 126579823

IUPAC2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1COc1ccn(O)n1
InChIInChI=1S/C12H12N2O4/c1-8-3-2-4-9(12(15)16)10(8)7-18-11-5-6-14(17)13-11/h2-6,17H,7H2,1H3,(H,15,16)
InChIKeyOJMMVEWWJKUCAP-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.71
Rot. Bonds4

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

2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoic acid (PubChem CID 126579823) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoic acid
PubChem CID126579823
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1COc1ccn(O)n1
InChIInChI=1S/C12H12N2O4/c1-8-3-2-4-9(12(15)16)10(8)7-18-11-5-6-14(17)13-11/h2-6,17H,7H2,1H3,(H,15,16)
InChIKeyOJMMVEWWJKUCAP-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
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

methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoate
CID 126575695
3-ethyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid
CID 126576153
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoic acid
CID 126579361
1-hydroxy-3-[(2-methyl-6-nitrophenyl)methoxy]pyrazole
CID 126575691
3-bromo-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide
CID 126579440
methyl 3-methyl-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
CID 138495699
ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propylbenzoate
CID 126579222
3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzamide
CID 126579687
ethyl 3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
CID 126579791
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoyl chloride
CID 126579439
N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propylbenzamide
CID 126580039
3-ethylsulfanyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide
CID 126579651

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoic acid?
The IUPAC name of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoic acid (CID 126579823) is 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoic acid.
What is the SMILES notation for 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoic acid?
The canonical SMILES for 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1COc1ccn(O)n1.
What is the InChIKey of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoic acid?
The InChIKey is OJMMVEWWJKUCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-8-3-2-4-9(12(15)16)10(8)7-18-11-5-6-14(17)13-11/h2-6,17H,7H2,1H3,(H,15,16).
What are the key properties of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoic acid?
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoic acid has a molecular weight of 248.24 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoic acid is sourced from PubChem (CID 126579823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).