1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione

C16H12FN3O2 — CID 90371209

IUPAC1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ncccc1F)c1ccc2[nH]ncc2c1
InChIInChI=1S/C16H12FN3O2/c17-12-2-1-7-18-16(12)15(22)6-5-14(21)10-3-4-13-11(8-10)9-19-20-13/h1-4,7-9H,5-6H2,(H,19,20)
InChIKeyGSAVNEMUAIWOEU-UHFFFAOYSA-N
MW297.29 g/mol
LogP2.94
Rot. Bonds5

About 1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione

1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione (PubChem CID 90371209) has the molecular formula C16H12FN3O2 and a molecular weight of 297.29 g/mol. Its IUPAC name is 1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione
PubChem CID90371209
Molecular FormulaC16H12FN3O2
Molecular Weight297.29 g/mol
Exact Mass297.09
IUPAC Name1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ncccc1F)c1ccc2[nH]ncc2c1
InChIInChI=1S/C16H12FN3O2/c17-12-2-1-7-18-16(12)15(22)6-5-14(21)10-3-4-13-11(8-10)9-19-20-13/h1-4,7-9H,5-6H2,(H,19,20)
InChIKeyGSAVNEMUAIWOEU-UHFFFAOYSA-N
XLogP2.94
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione?
The IUPAC name of 1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione (CID 90371209) is 1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione.
What is the SMILES notation for 1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione?
The canonical SMILES for 1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione is O=C(CCC(=O)c1ncccc1F)c1ccc2[nH]ncc2c1.
What is the InChIKey of 1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione?
The InChIKey is GSAVNEMUAIWOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O2/c17-12-2-1-7-18-16(12)15(22)6-5-14(21)10-3-4-13-11(8-10)9-19-20-13/h1-4,7-9H,5-6H2,(H,19,20).
What are the key properties of 1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione?
1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione has a molecular weight of 297.29 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione is sourced from PubChem (CID 90371209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).