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

C16H20N2O4 — CID 126579222

IUPACethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propylbenzoate
SMILESCCCc1cccc(C(=O)OCC)c1COc1ccn(O)n1
InChIInChI=1S/C16H20N2O4/c1-3-6-12-7-5-8-13(16(19)21-4-2)14(12)11-22-15-9-10-18(20)17-15/h5,7-10,20H,3-4,6,11H2,1-2H3
InChIKeyOJKABRWZHBKBCN-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.83
Rot. Bonds7

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

ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propylbenzoate (PubChem CID 126579222) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propylbenzoate.

Molecular Properties

Compound Nameethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propylbenzoate
PubChem CID126579222
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Nameethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propylbenzoate
SMILESCCCc1cccc(C(=O)OCC)c1COc1ccn(O)n1
InChIInChI=1S/C16H20N2O4/c1-3-6-12-7-5-8-13(16(19)21-4-2)14(12)11-22-15-9-10-18(20)17-15/h5,7-10,20H,3-4,6,11H2,1-2H3
InChIKeyOJKABRWZHBKBCN-UHFFFAOYSA-N
XLogP2.83
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-propylbenzoate
CID 160566932
N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propylbenzamide
CID 126580039
ethyl 3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
CID 126579791
3-ethyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid
CID 126576153
ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate
CID 126579574
propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-iodobenzoate
CID 126579275
methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoate
CID 126575695
propyl 3-ethenyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
CID 126576420
propyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
CID 126579572
propyl 3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate
CID 155217951
ethyl 3-fluoro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
CID 159383303
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoic acid
CID 126579823

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propylbenzoate?
The IUPAC name of ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propylbenzoate (CID 126579222) is ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propylbenzoate.
What is the SMILES notation for ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propylbenzoate?
The canonical SMILES for ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propylbenzoate is CCCc1cccc(C(=O)OCC)c1COc1ccn(O)n1.
What is the InChIKey of ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propylbenzoate?
The InChIKey is OJKABRWZHBKBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-3-6-12-7-5-8-13(16(19)21-4-2)14(12)11-22-15-9-10-18(20)17-15/h5,7-10,20H,3-4,6,11H2,1-2H3.
What are the key properties of ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propylbenzoate?
ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propylbenzoate has a molecular weight of 304.35 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propylbenzoate is sourced from PubChem (CID 126579222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).