2-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]isoindole-1,3-dione

C17H11FN4O2 — CID 86691612

IUPAC2-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccn(Cc2cccc(F)n2)n1
InChIInChI=1S/C17H11FN4O2/c18-14-7-3-4-11(19-14)10-21-9-8-15(20-21)22-16(23)12-5-1-2-6-13(12)17(22)24/h1-9H,10H2
InChIKeyMNJROEFYSWACFO-UHFFFAOYSA-N
MW322.30 g/mol
LogP2.27
Rot. Bonds3

About 2-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]isoindole-1,3-dione

2-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]isoindole-1,3-dione (PubChem CID 86691612) has the molecular formula C17H11FN4O2 and a molecular weight of 322.30 g/mol. Its IUPAC name is 2-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]isoindole-1,3-dione
PubChem CID86691612
Molecular FormulaC17H11FN4O2
Molecular Weight322.30 g/mol
Exact Mass322.09
IUPAC Name2-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccn(Cc2cccc(F)n2)n1
InChIInChI=1S/C17H11FN4O2/c18-14-7-3-4-11(19-14)10-21-9-8-15(20-21)22-16(23)12-5-1-2-6-13(12)17(22)24/h1-9H,10H2
InChIKeyMNJROEFYSWACFO-UHFFFAOYSA-N
XLogP2.27
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]isoindole-1,3-dione (CID 86691612) is 2-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccn(Cc2cccc(F)n2)n1.
What is the InChIKey of 2-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]isoindole-1,3-dione?
The InChIKey is MNJROEFYSWACFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN4O2/c18-14-7-3-4-11(19-14)10-21-9-8-15(20-21)22-16(23)12-5-1-2-6-13(12)17(22)24/h1-9H,10H2.
What are the key properties of 2-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]isoindole-1,3-dione?
2-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]isoindole-1,3-dione has a molecular weight of 322.30 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 86691612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).