propyl 3-ethenyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate

C16H18N2O4 — CID 126576420

IUPACpropyl 3-ethenyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
SMILESC=Cc1cccc(C(=O)OCCC)c1COc1ccn(O)n1
InChIInChI=1S/C16H18N2O4/c1-3-10-21-16(19)13-7-5-6-12(4-2)14(13)11-22-15-8-9-18(20)17-15/h4-9,20H,2-3,10-11H2,1H3
InChIKeySGBSNEVDFSINOE-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.91
Rot. Bonds7

About propyl 3-ethenyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate

propyl 3-ethenyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate (PubChem CID 126576420) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is propyl 3-ethenyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate.

Molecular Properties

Compound Namepropyl 3-ethenyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
PubChem CID126576420
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namepropyl 3-ethenyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
SMILESC=Cc1cccc(C(=O)OCCC)c1COc1ccn(O)n1
InChIInChI=1S/C16H18N2O4/c1-3-10-21-16(19)13-7-5-6-12(4-2)14(13)11-22-15-8-9-18(20)17-15/h4-9,20H,2-3,10-11H2,1H3
InChIKeySGBSNEVDFSINOE-UHFFFAOYSA-N
XLogP2.91
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.91
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

propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-iodobenzoate
CID 126579275
propyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
CID 126579572
ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propylbenzoate
CID 126579222
propyl 3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate
CID 155217951
3-ethenyl-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoyl chloride
CID 155217864
ethyl 3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
CID 126579791
methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoate
CID 126575695
propyl 3-(difluoromethylsulfanyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate
CID 155217904
ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate
CID 126579574
propyl 3-(difluoromethoxy)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
CID 159704171
propyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate
CID 161300654
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoic acid
CID 126579823

Frequently Asked Questions

What is the IUPAC name of propyl 3-ethenyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The IUPAC name of propyl 3-ethenyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate (CID 126576420) is propyl 3-ethenyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate.
What is the SMILES notation for propyl 3-ethenyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The canonical SMILES for propyl 3-ethenyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate is C=Cc1cccc(C(=O)OCCC)c1COc1ccn(O)n1.
What is the InChIKey of propyl 3-ethenyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The InChIKey is SGBSNEVDFSINOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-3-10-21-16(19)13-7-5-6-12(4-2)14(13)11-22-15-8-9-18(20)17-15/h4-9,20H,2-3,10-11H2,1H3.
What are the key properties of propyl 3-ethenyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
propyl 3-ethenyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate has a molecular weight of 302.33 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-ethenyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate is sourced from PubChem (CID 126576420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).