3-ethynyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride

C13H9ClN2O3 — CID 126579405

IUPAC3-ethynyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride
SMILESC#Cc1cccc(C(=O)Cl)c1COc1ccn(O)n1
InChIInChI=1S/C13H9ClN2O3/c1-2-9-4-3-5-10(13(14)17)11(9)8-19-12-6-7-16(18)15-12/h1,3-7,18H,8H2
InChIKeyVPYOSZHLEIAMAR-UHFFFAOYSA-N
MW276.68 g/mol
LogP2.06
Rot. Bonds4

About 3-ethynyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride

3-ethynyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride (PubChem CID 126579405) has the molecular formula C13H9ClN2O3 and a molecular weight of 276.68 g/mol. Its IUPAC name is 3-ethynyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride.

Molecular Properties

Compound Name3-ethynyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride
PubChem CID126579405
Molecular FormulaC13H9ClN2O3
Molecular Weight276.68 g/mol
Exact Mass276.03
IUPAC Name3-ethynyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride
SMILESC#Cc1cccc(C(=O)Cl)c1COc1ccn(O)n1
InChIInChI=1S/C13H9ClN2O3/c1-2-9-4-3-5-10(13(14)17)11(9)8-19-12-6-7-16(18)15-12/h1,3-7,18H,8H2
InChIKeyVPYOSZHLEIAMAR-UHFFFAOYSA-N
XLogP2.06
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 52.06
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride?
The IUPAC name of 3-ethynyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride (CID 126579405) is 3-ethynyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride.
What is the SMILES notation for 3-ethynyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride?
The canonical SMILES for 3-ethynyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride is C#Cc1cccc(C(=O)Cl)c1COc1ccn(O)n1.
What is the InChIKey of 3-ethynyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride?
The InChIKey is VPYOSZHLEIAMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O3/c1-2-9-4-3-5-10(13(14)17)11(9)8-19-12-6-7-16(18)15-12/h1,3-7,18H,8H2.
What are the key properties of 3-ethynyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride?
3-ethynyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride has a molecular weight of 276.68 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride is sourced from PubChem (CID 126579405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).