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

C12H9BrF2N2O3 — CID 126579423

IUPAC3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide
SMILESO=C(Br)c1cccc(C(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C12H9BrF2N2O3/c13-11(18)7-2-1-3-8(12(14)15)9(7)6-20-10-4-5-17(19)16-10/h1-5,12,19H,6H2
InChIKeySPNJRDICOGGBBM-UHFFFAOYSA-N
MW347.12 g/mol
LogP3.17
Rot. Bonds5

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

3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide (PubChem CID 126579423) has the molecular formula C12H9BrF2N2O3 and a molecular weight of 347.12 g/mol. Its IUPAC name is 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide.

Molecular Properties

Compound Name3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide
PubChem CID126579423
Molecular FormulaC12H9BrF2N2O3
Molecular Weight347.12 g/mol
Exact Mass345.98
IUPAC Name3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide
SMILESO=C(Br)c1cccc(C(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C12H9BrF2N2O3/c13-11(18)7-2-1-3-8(12(14)15)9(7)6-20-10-4-5-17(19)16-10/h1-5,12,19H,6H2
InChIKeySPNJRDICOGGBBM-UHFFFAOYSA-N
XLogP3.17
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.12
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide?
The IUPAC name of 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide (CID 126579423) is 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide.
What is the SMILES notation for 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide?
The canonical SMILES for 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide is O=C(Br)c1cccc(C(F)F)c1COc1ccn(O)n1.
What is the InChIKey of 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide?
The InChIKey is SPNJRDICOGGBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF2N2O3/c13-11(18)7-2-1-3-8(12(14)15)9(7)6-20-10-4-5-17(19)16-10/h1-5,12,19H,6H2.
What are the key properties of 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide?
3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide has a molecular weight of 347.12 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide is sourced from PubChem (CID 126579423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).