1-[7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)-2H-indazol-3-yl]ethanone

C16H15FN4O — CID 153407184

IUPAC1-[7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)-2H-indazol-3-yl]ethanone
SMILESCC(=O)c1[nH]nc2c(C(C)F)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C16H15FN4O/c1-8(17)13-4-11(12-6-18-10(3)19-7-12)5-14-15(9(2)22)20-21-16(13)14/h4-8H,1-3H3,(H,20,21)
InChIKeyHKLUHCFBEZUIBP-UHFFFAOYSA-N
MW298.32 g/mol
LogP3.56
Rot. Bonds3

About 1-[7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)-2H-indazol-3-yl]ethanone

1-[7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)-2H-indazol-3-yl]ethanone (PubChem CID 153407184) has the molecular formula C16H15FN4O and a molecular weight of 298.32 g/mol. Its IUPAC name is 1-[7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)-2H-indazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)-2H-indazol-3-yl]ethanone
PubChem CID153407184
Molecular FormulaC16H15FN4O
Molecular Weight298.32 g/mol
Exact Mass298.12
IUPAC Name1-[7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)-2H-indazol-3-yl]ethanone
SMILESCC(=O)c1[nH]nc2c(C(C)F)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C16H15FN4O/c1-8(17)13-4-11(12-6-18-10(3)19-7-12)5-14-15(9(2)22)20-21-16(13)14/h4-8H,1-3H3,(H,20,21)
InChIKeyHKLUHCFBEZUIBP-UHFFFAOYSA-N
XLogP3.56
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)-2H-indazol-3-yl]ethanone?
The IUPAC name of 1-[7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)-2H-indazol-3-yl]ethanone (CID 153407184) is 1-[7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)-2H-indazol-3-yl]ethanone.
What is the SMILES notation for 1-[7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)-2H-indazol-3-yl]ethanone?
The canonical SMILES for 1-[7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)-2H-indazol-3-yl]ethanone is CC(=O)c1[nH]nc2c(C(C)F)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of 1-[7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)-2H-indazol-3-yl]ethanone?
The InChIKey is HKLUHCFBEZUIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O/c1-8(17)13-4-11(12-6-18-10(3)19-7-12)5-14-15(9(2)22)20-21-16(13)14/h4-8H,1-3H3,(H,20,21).
What are the key properties of 1-[7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)-2H-indazol-3-yl]ethanone?
1-[7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)-2H-indazol-3-yl]ethanone has a molecular weight of 298.32 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)-2H-indazol-3-yl]ethanone is sourced from PubChem (CID 153407184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).