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

C15H16F2N2O4 — CID 126579393

IUPACpropyl 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
SMILESCCCOC(=O)c1cccc(C(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C15H16F2N2O4/c1-2-8-22-15(20)11-5-3-4-10(14(16)17)12(11)9-23-13-6-7-19(21)18-13/h3-7,14,21H,2,8-9H2,1H3
InChIKeyCEEHPRKZOGIBJO-UHFFFAOYSA-N
MW326.30 g/mol
LogP3.20
Rot. Bonds7

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

propyl 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate (PubChem CID 126579393) has the molecular formula C15H16F2N2O4 and a molecular weight of 326.30 g/mol. Its IUPAC name is propyl 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate.

Molecular Properties

Compound Namepropyl 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
PubChem CID126579393
Molecular FormulaC15H16F2N2O4
Molecular Weight326.30 g/mol
Exact Mass326.11
IUPAC Namepropyl 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
SMILESCCCOC(=O)c1cccc(C(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C15H16F2N2O4/c1-2-8-22-15(20)11-5-3-4-10(14(16)17)12(11)9-23-13-6-7-19(21)18-13/h3-7,14,21H,2,8-9H2,1H3
InChIKeyCEEHPRKZOGIBJO-UHFFFAOYSA-N
XLogP3.20
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.20
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

CID 126575697
CID 126575697
CID 126576007
CID 126576007
CID 126576011
CID 126576011
CID 126576198
CID 126576198
CID 126576419
CID 126576419
CID 126578287
CID 126578287
CID 126579177
CID 126579177
CID 126579223
CID 126579223
CID 126579227
CID 126579227
CID 126579238
CID 126579238
CID 126579241
CID 126579241
CID 126579243
CID 126579243

Frequently Asked Questions

What is the IUPAC name of propyl 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The IUPAC name of propyl 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate (CID 126579393) is propyl 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate.
What is the SMILES notation for propyl 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The canonical SMILES for propyl 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate is CCCOC(=O)c1cccc(C(F)F)c1COc1ccn(O)n1.
What is the InChIKey of propyl 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
The InChIKey is CEEHPRKZOGIBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O4/c1-2-8-22-15(20)11-5-3-4-10(14(16)17)12(11)9-23-13-6-7-19(21)18-13/h3-7,14,21H,2,8-9H2,1H3.
What are the key properties of propyl 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate?
propyl 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate has a molecular weight of 326.30 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate is sourced from PubChem (CID 126579393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).