3-ethylsulfanyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide

C13H13BrN2O3S — CID 126579651

IUPAC3-ethylsulfanyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide
SMILESCCSc1cccc(C(=O)Br)c1COc1ccn(O)n1
InChIInChI=1S/C13H13BrN2O3S/c1-2-20-11-5-3-4-9(13(14)17)10(11)8-19-12-6-7-16(18)15-12/h3-7,18H,2,8H2,1H3
InChIKeyBBLQGMRCPMXAKV-UHFFFAOYSA-N
MW357.23 g/mol
LogP3.35
Rot. Bonds6

About 3-ethylsulfanyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide

3-ethylsulfanyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide (PubChem CID 126579651) has the molecular formula C13H13BrN2O3S and a molecular weight of 357.23 g/mol. Its IUPAC name is 3-ethylsulfanyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide.

Molecular Properties

Compound Name3-ethylsulfanyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide
PubChem CID126579651
Molecular FormulaC13H13BrN2O3S
Molecular Weight357.23 g/mol
Exact Mass355.98
IUPAC Name3-ethylsulfanyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide
SMILESCCSc1cccc(C(=O)Br)c1COc1ccn(O)n1
InChIInChI=1S/C13H13BrN2O3S/c1-2-20-11-5-3-4-9(13(14)17)10(11)8-19-12-6-7-16(18)15-12/h3-7,18H,2,8H2,1H3
InChIKeyBBLQGMRCPMXAKV-UHFFFAOYSA-N
XLogP3.35
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide
CID 126579440
3-[(2-ethylsulfanyl-6-iodophenyl)methoxy]-1-hydroxypyrazole
CID 126579425
propyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
CID 126579572
3-ethylsulfanyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride
CID 155217968
N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylbenzamide
CID 126579759
ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate
CID 126579574
3-ethyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid
CID 126576153
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoic acid
CID 126579823
N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzamide
CID 126579668
methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoate
CID 126575695
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoic acid
CID 126579361
ethyl 3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
CID 126579791

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide?
The IUPAC name of 3-ethylsulfanyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide (CID 126579651) is 3-ethylsulfanyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide.
What is the SMILES notation for 3-ethylsulfanyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide?
The canonical SMILES for 3-ethylsulfanyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide is CCSc1cccc(C(=O)Br)c1COc1ccn(O)n1.
What is the InChIKey of 3-ethylsulfanyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide?
The InChIKey is BBLQGMRCPMXAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3S/c1-2-20-11-5-3-4-9(13(14)17)10(11)8-19-12-6-7-16(18)15-12/h3-7,18H,2,8H2,1H3.
What are the key properties of 3-ethylsulfanyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide?
3-ethylsulfanyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide has a molecular weight of 357.23 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide is sourced from PubChem (CID 126579651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).