1-[3-methyl-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one

C12H11F3N4O — CID 162607232

IUPAC1-[3-methyl-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one
SMILESCC(=O)Cc1cn(-c2cnc(C(F)(F)F)nc2)nc1C
InChIInChI=1S/C12H11F3N4O/c1-7(20)3-9-6-19(18-8(9)2)10-4-16-11(17-5-10)12(13,14)15/h4-6H,3H2,1-2H3
InChIKeyLQEVUNAFOQWEPB-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.12
Rot. Bonds3

About 1-[3-methyl-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one

1-[3-methyl-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one (PubChem CID 162607232) has the molecular formula C12H11F3N4O and a molecular weight of 284.24 g/mol. Its IUPAC name is 1-[3-methyl-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-methyl-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one
PubChem CID162607232
Molecular FormulaC12H11F3N4O
Molecular Weight284.24 g/mol
Exact Mass284.09
IUPAC Name1-[3-methyl-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one
SMILESCC(=O)Cc1cn(-c2cnc(C(F)(F)F)nc2)nc1C
InChIInChI=1S/C12H11F3N4O/c1-7(20)3-9-6-19(18-8(9)2)10-4-16-11(17-5-10)12(13,14)15/h4-6H,3H2,1-2H3
InChIKeyLQEVUNAFOQWEPB-UHFFFAOYSA-N
XLogP2.12
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one?
The IUPAC name of 1-[3-methyl-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one (CID 162607232) is 1-[3-methyl-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one.
What is the SMILES notation for 1-[3-methyl-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one?
The canonical SMILES for 1-[3-methyl-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one is CC(=O)Cc1cn(-c2cnc(C(F)(F)F)nc2)nc1C.
What is the InChIKey of 1-[3-methyl-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one?
The InChIKey is LQEVUNAFOQWEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O/c1-7(20)3-9-6-19(18-8(9)2)10-4-16-11(17-5-10)12(13,14)15/h4-6H,3H2,1-2H3.
What are the key properties of 1-[3-methyl-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one?
1-[3-methyl-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one has a molecular weight of 284.24 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one is sourced from PubChem (CID 162607232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).