3-chloro-2-(3-prop-2-ynoxypyrazol-1-yl)pyridine

C11H8ClN3O — CID 87952202

IUPAC3-chloro-2-(3-prop-2-ynoxypyrazol-1-yl)pyridine
SMILESC#CCOc1ccn(-c2ncccc2Cl)n1
InChIInChI=1S/C11H8ClN3O/c1-2-8-16-10-5-7-15(14-10)11-9(12)4-3-6-13-11/h1,3-7H,8H2
InChIKeyKRAKCUHFFTVXFI-UHFFFAOYSA-N
MW233.66 g/mol
LogP1.93
Rot. Bonds3

About 3-chloro-2-(3-prop-2-ynoxypyrazol-1-yl)pyridine

3-chloro-2-(3-prop-2-ynoxypyrazol-1-yl)pyridine (PubChem CID 87952202) has the molecular formula C11H8ClN3O and a molecular weight of 233.66 g/mol. Its IUPAC name is 3-chloro-2-(3-prop-2-ynoxypyrazol-1-yl)pyridine.

Molecular Properties

Compound Name3-chloro-2-(3-prop-2-ynoxypyrazol-1-yl)pyridine
PubChem CID87952202
Molecular FormulaC11H8ClN3O
Molecular Weight233.66 g/mol
Exact Mass233.04
IUPAC Name3-chloro-2-(3-prop-2-ynoxypyrazol-1-yl)pyridine
SMILESC#CCOc1ccn(-c2ncccc2Cl)n1
InChIInChI=1S/C11H8ClN3O/c1-2-8-16-10-5-7-15(14-10)11-9(12)4-3-6-13-11/h1,3-7H,8H2
InChIKeyKRAKCUHFFTVXFI-UHFFFAOYSA-N
XLogP1.93
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.66
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(3-prop-2-ynoxypyrazol-1-yl)pyridine?
The IUPAC name of 3-chloro-2-(3-prop-2-ynoxypyrazol-1-yl)pyridine (CID 87952202) is 3-chloro-2-(3-prop-2-ynoxypyrazol-1-yl)pyridine.
What is the SMILES notation for 3-chloro-2-(3-prop-2-ynoxypyrazol-1-yl)pyridine?
The canonical SMILES for 3-chloro-2-(3-prop-2-ynoxypyrazol-1-yl)pyridine is C#CCOc1ccn(-c2ncccc2Cl)n1.
What is the InChIKey of 3-chloro-2-(3-prop-2-ynoxypyrazol-1-yl)pyridine?
The InChIKey is KRAKCUHFFTVXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O/c1-2-8-16-10-5-7-15(14-10)11-9(12)4-3-6-13-11/h1,3-7H,8H2.
What are the key properties of 3-chloro-2-(3-prop-2-ynoxypyrazol-1-yl)pyridine?
3-chloro-2-(3-prop-2-ynoxypyrazol-1-yl)pyridine has a molecular weight of 233.66 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(3-prop-2-ynoxypyrazol-1-yl)pyridine is sourced from PubChem (CID 87952202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).