4-methyl-5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentan-2-one

C12H14F6N2O — CID 83930193

IUPAC4-methyl-5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentan-2-one
SMILESCC(=O)CC(C)Cc1c(C(F)(F)F)nn(C)c1C(F)(F)F
InChIInChI=1S/C12H14F6N2O/c1-6(4-7(2)21)5-8-9(11(13,14)15)19-20(3)10(8)12(16,17)18/h6H,4-5H2,1-3H3
InChIKeyFZDSUCOCRYZNJN-UHFFFAOYSA-N
MW316.25 g/mol
LogP3.62
Rot. Bonds4

About 4-methyl-5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentan-2-one

4-methyl-5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentan-2-one (PubChem CID 83930193) has the molecular formula C12H14F6N2O and a molecular weight of 316.25 g/mol. Its IUPAC name is 4-methyl-5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentan-2-one.

Molecular Properties

Compound Name4-methyl-5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentan-2-one
PubChem CID83930193
Molecular FormulaC12H14F6N2O
Molecular Weight316.25 g/mol
Exact Mass316.10
IUPAC Name4-methyl-5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentan-2-one
SMILESCC(=O)CC(C)Cc1c(C(F)(F)F)nn(C)c1C(F)(F)F
InChIInChI=1S/C12H14F6N2O/c1-6(4-7(2)21)5-8-9(11(13,14)15)19-20(3)10(8)12(16,17)18/h6H,4-5H2,1-3H3
InChIKeyFZDSUCOCRYZNJN-UHFFFAOYSA-N
XLogP3.62
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentan-2-one?
The IUPAC name of 4-methyl-5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentan-2-one (CID 83930193) is 4-methyl-5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentan-2-one.
What is the SMILES notation for 4-methyl-5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentan-2-one?
The canonical SMILES for 4-methyl-5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentan-2-one is CC(=O)CC(C)Cc1c(C(F)(F)F)nn(C)c1C(F)(F)F.
What is the InChIKey of 4-methyl-5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentan-2-one?
The InChIKey is FZDSUCOCRYZNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6N2O/c1-6(4-7(2)21)5-8-9(11(13,14)15)19-20(3)10(8)12(16,17)18/h6H,4-5H2,1-3H3.
What are the key properties of 4-methyl-5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentan-2-one?
4-methyl-5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentan-2-one has a molecular weight of 316.25 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentan-2-one is sourced from PubChem (CID 83930193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).