1-[1-(5-fluoropyrimidin-2-yl)-3-methylpyrazol-4-yl]-2-methylpropan-1-one

C12H13FN4O — CID 170387820

IUPAC1-[1-(5-fluoropyrimidin-2-yl)-3-methylpyrazol-4-yl]-2-methylpropan-1-one
SMILESCc1nn(-c2ncc(F)cn2)cc1C(=O)C(C)C
InChIInChI=1S/C12H13FN4O/c1-7(2)11(18)10-6-17(16-8(10)3)12-14-4-9(13)5-15-12/h4-7H,1-3H3
InChIKeyIUGBVTVNVVOKOY-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.95
Rot. Bonds3

About 1-[1-(5-fluoropyrimidin-2-yl)-3-methylpyrazol-4-yl]-2-methylpropan-1-one

1-[1-(5-fluoropyrimidin-2-yl)-3-methylpyrazol-4-yl]-2-methylpropan-1-one (PubChem CID 170387820) has the molecular formula C12H13FN4O and a molecular weight of 248.26 g/mol. Its IUPAC name is 1-[1-(5-fluoropyrimidin-2-yl)-3-methylpyrazol-4-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[1-(5-fluoropyrimidin-2-yl)-3-methylpyrazol-4-yl]-2-methylpropan-1-one
PubChem CID170387820
Molecular FormulaC12H13FN4O
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC Name1-[1-(5-fluoropyrimidin-2-yl)-3-methylpyrazol-4-yl]-2-methylpropan-1-one
SMILESCc1nn(-c2ncc(F)cn2)cc1C(=O)C(C)C
InChIInChI=1S/C12H13FN4O/c1-7(2)11(18)10-6-17(16-8(10)3)12-14-4-9(13)5-15-12/h4-7H,1-3H3
InChIKeyIUGBVTVNVVOKOY-UHFFFAOYSA-N
XLogP1.95
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-fluoropyrimidin-2-yl)-3-methylpyrazol-4-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[1-(5-fluoropyrimidin-2-yl)-3-methylpyrazol-4-yl]-2-methylpropan-1-one (CID 170387820) is 1-[1-(5-fluoropyrimidin-2-yl)-3-methylpyrazol-4-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[1-(5-fluoropyrimidin-2-yl)-3-methylpyrazol-4-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[1-(5-fluoropyrimidin-2-yl)-3-methylpyrazol-4-yl]-2-methylpropan-1-one is Cc1nn(-c2ncc(F)cn2)cc1C(=O)C(C)C.
What is the InChIKey of 1-[1-(5-fluoropyrimidin-2-yl)-3-methylpyrazol-4-yl]-2-methylpropan-1-one?
The InChIKey is IUGBVTVNVVOKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O/c1-7(2)11(18)10-6-17(16-8(10)3)12-14-4-9(13)5-15-12/h4-7H,1-3H3.
What are the key properties of 1-[1-(5-fluoropyrimidin-2-yl)-3-methylpyrazol-4-yl]-2-methylpropan-1-one?
1-[1-(5-fluoropyrimidin-2-yl)-3-methylpyrazol-4-yl]-2-methylpropan-1-one has a molecular weight of 248.26 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-fluoropyrimidin-2-yl)-3-methylpyrazol-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 170387820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).