1-[3-(difluoromethyl)-1-pyrimidin-2-ylpyrazol-4-yl]-2-methylpropan-1-one

C12H12F2N4O — CID 170389350

IUPAC1-[3-(difluoromethyl)-1-pyrimidin-2-ylpyrazol-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1cn(-c2ncccn2)nc1C(F)F
InChIInChI=1S/C12H12F2N4O/c1-7(2)10(19)8-6-18(17-9(8)11(13)14)12-15-4-3-5-16-12/h3-7,11H,1-2H3
InChIKeyYHOVWGFHHCQANJ-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.44
Rot. Bonds4

About 1-[3-(difluoromethyl)-1-pyrimidin-2-ylpyrazol-4-yl]-2-methylpropan-1-one

1-[3-(difluoromethyl)-1-pyrimidin-2-ylpyrazol-4-yl]-2-methylpropan-1-one (PubChem CID 170389350) has the molecular formula C12H12F2N4O and a molecular weight of 266.25 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-1-pyrimidin-2-ylpyrazol-4-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-1-pyrimidin-2-ylpyrazol-4-yl]-2-methylpropan-1-one
PubChem CID170389350
Molecular FormulaC12H12F2N4O
Molecular Weight266.25 g/mol
Exact Mass266.10
IUPAC Name1-[3-(difluoromethyl)-1-pyrimidin-2-ylpyrazol-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1cn(-c2ncccn2)nc1C(F)F
InChIInChI=1S/C12H12F2N4O/c1-7(2)10(19)8-6-18(17-9(8)11(13)14)12-15-4-3-5-16-12/h3-7,11H,1-2H3
InChIKeyYHOVWGFHHCQANJ-UHFFFAOYSA-N
XLogP2.44
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-1-pyrimidin-2-ylpyrazol-4-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-(difluoromethyl)-1-pyrimidin-2-ylpyrazol-4-yl]-2-methylpropan-1-one (CID 170389350) is 1-[3-(difluoromethyl)-1-pyrimidin-2-ylpyrazol-4-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-(difluoromethyl)-1-pyrimidin-2-ylpyrazol-4-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-(difluoromethyl)-1-pyrimidin-2-ylpyrazol-4-yl]-2-methylpropan-1-one is CC(C)C(=O)c1cn(-c2ncccn2)nc1C(F)F.
What is the InChIKey of 1-[3-(difluoromethyl)-1-pyrimidin-2-ylpyrazol-4-yl]-2-methylpropan-1-one?
The InChIKey is YHOVWGFHHCQANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O/c1-7(2)10(19)8-6-18(17-9(8)11(13)14)12-15-4-3-5-16-12/h3-7,11H,1-2H3.
What are the key properties of 1-[3-(difluoromethyl)-1-pyrimidin-2-ylpyrazol-4-yl]-2-methylpropan-1-one?
1-[3-(difluoromethyl)-1-pyrimidin-2-ylpyrazol-4-yl]-2-methylpropan-1-one has a molecular weight of 266.25 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-1-pyrimidin-2-ylpyrazol-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 170389350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).