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

C14H16N2O5 — CID 126579361

IUPAC2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1cccc(C(=O)O)c1COc1ccn(O)n1
InChIInChI=1S/C14H16N2O5/c1-9(2)21-12-5-3-4-10(14(17)18)11(12)8-20-13-6-7-16(19)15-13/h3-7,9,19H,8H2,1-2H3,(H,17,18)
InChIKeyCTKNLFKTFVRGFT-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.18
Rot. Bonds6

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

2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoic acid (PubChem CID 126579361) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoic acid
PubChem CID126579361
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1cccc(C(=O)O)c1COc1ccn(O)n1
InChIInChI=1S/C14H16N2O5/c1-9(2)21-12-5-3-4-10(14(17)18)11(12)8-20-13-6-7-16(19)15-13/h3-7,9,19H,8H2,1-2H3,(H,17,18)
InChIKeyCTKNLFKTFVRGFT-UHFFFAOYSA-N
XLogP2.18
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-propan-2-yloxybenzoyl chloride
CID 126579439
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoyl azide
CID 126579883
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoic acid
CID 126579823
3-ethyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid
CID 126576153
3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride
CID 126579877
3-bromo-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide
CID 126579440
methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoate
CID 126575695
3-[(2-ethyl-6-propan-2-yloxyphenyl)methoxy]-1-sulfanylpyrazole
CID 155217964
3-ethylsulfanyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide
CID 126579651
N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylbenzamide
CID 126579759
3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzamide
CID 126579687
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoyl azide
CID 126579472

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoic acid?
The IUPAC name of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoic acid (CID 126579361) is 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoic acid.
What is the SMILES notation for 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoic acid?
The canonical SMILES for 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoic acid is CC(C)Oc1cccc(C(=O)O)c1COc1ccn(O)n1.
What is the InChIKey of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoic acid?
The InChIKey is CTKNLFKTFVRGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-9(2)21-12-5-3-4-10(14(17)18)11(12)8-20-13-6-7-16(19)15-13/h3-7,9,19H,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoic acid?
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoic acid has a molecular weight of 292.29 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoic acid is sourced from PubChem (CID 126579361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).