propyl 3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate

C16H20N2O3S — CID 155217951

IUPACpropyl 3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate
SMILESCCCOC(=O)c1cccc(CC)c1COc1ccn(S)n1
InChIInChI=1S/C16H20N2O3S/c1-3-10-20-16(19)13-7-5-6-12(4-2)14(13)11-21-15-8-9-18(22)17-15/h5-9,22H,3-4,10-11H2,1-2H3
InChIKeyBUUQHVRYDXHDKU-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.28
Rot. Bonds7

About propyl 3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate

propyl 3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate (PubChem CID 155217951) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is propyl 3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate.

Molecular Properties

Compound Namepropyl 3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate
PubChem CID155217951
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Namepropyl 3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate
SMILESCCCOC(=O)c1cccc(CC)c1COc1ccn(S)n1
InChIInChI=1S/C16H20N2O3S/c1-3-10-20-16(19)13-7-5-6-12(4-2)14(13)11-21-15-8-9-18(22)17-15/h5-9,22H,3-4,10-11H2,1-2H3
InChIKeyBUUQHVRYDXHDKU-UHFFFAOYSA-N
XLogP3.28
TPSA53.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

propyl 3-(difluoromethylsulfanyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate
CID 155217904
N-chloro-3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzamide
CID 155217832
ethyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-propylbenzoate
CID 160566932
propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-iodobenzoate
CID 126579275
ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propylbenzoate
CID 126579222
propyl 3-(difluoromethoxy)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
CID 159704171
propyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate
CID 161300654
propyl 3-ethenyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
CID 126576420
3-[(2-ethyl-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole
CID 155217881
3-[(2-ethyl-6-propan-2-yloxyphenyl)methoxy]-1-sulfanylpyrazole
CID 155217964
propyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
CID 126579572
N-chloro-3-ethyl-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide
CID 157106420

Frequently Asked Questions

What is the IUPAC name of propyl 3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate?
The IUPAC name of propyl 3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate (CID 155217951) is propyl 3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate.
What is the SMILES notation for propyl 3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate?
The canonical SMILES for propyl 3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate is CCCOC(=O)c1cccc(CC)c1COc1ccn(S)n1.
What is the InChIKey of propyl 3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate?
The InChIKey is BUUQHVRYDXHDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-3-10-20-16(19)13-7-5-6-12(4-2)14(13)11-21-15-8-9-18(22)17-15/h5-9,22H,3-4,10-11H2,1-2H3.
What are the key properties of propyl 3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate?
propyl 3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate has a molecular weight of 320.41 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate is sourced from PubChem (CID 155217951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).