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

C16H18N2O4 — CID 126579791

IUPACethyl 3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
SMILESCCOC(=O)c1cccc(C2CC2)c1COc1ccn(O)n1
InChIInChI=1S/C16H18N2O4/c1-2-21-16(19)13-5-3-4-12(11-6-7-11)14(13)10-22-15-8-9-18(20)17-15/h3-5,8-9,11,20H,2,6-7,10H2,1H3
InChIKeyLWSJIAWUIDVUKO-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.75
Rot. Bonds6

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

ethyl 3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate (PubChem CID 126579791) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl 3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate.

Molecular Properties

Compound Nameethyl 3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
PubChem CID126579791
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Nameethyl 3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
SMILESCCOC(=O)c1cccc(C2CC2)c1COc1ccn(O)n1
InChIInChI=1S/C16H18N2O4/c1-2-21-16(19)13-5-3-4-12(11-6-7-11)14(13)10-22-15-8-9-18(20)17-15/h3-5,8-9,11,20H,2,6-7,10H2,1H3
InChIKeyLWSJIAWUIDVUKO-UHFFFAOYSA-N
XLogP2.75
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.75
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-hydroxypyrazol-3-yl)oxymethyl]-3-propylbenzoate
CID 126579222
ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate
CID 126579574
propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-iodobenzoate
CID 126579275
ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate
CID 121367560
ethyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-propylbenzoate
CID 160566932
propyl 3-ethenyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
CID 126576420
ethyl 3-fluoro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
CID 159383303
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoic acid
CID 126579823
ethyl 2-cyclopropylbenzoate
CID 118105330
ethyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-en-2-ylbenzoate
CID 160994598
3-ethyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid
CID 126576153
propyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
CID 126579572

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The IUPAC name of ethyl 3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate (CID 126579791) is ethyl 3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate.
What is the SMILES notation for ethyl 3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The canonical SMILES for ethyl 3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate is CCOC(=O)c1cccc(C2CC2)c1COc1ccn(O)n1.
What is the InChIKey of ethyl 3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The InChIKey is LWSJIAWUIDVUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-2-21-16(19)13-5-3-4-12(11-6-7-11)14(13)10-22-15-8-9-18(20)17-15/h3-5,8-9,11,20H,2,6-7,10H2,1H3.
What are the key properties of ethyl 3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
ethyl 3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate has a molecular weight of 302.33 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate is sourced from PubChem (CID 126579791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).