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

C11H12F6N2O — CID 83930172

IUPAC5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentan-2-one
SMILESCC(=O)CCCc1c(C(F)(F)F)nn(C)c1C(F)(F)F
InChIInChI=1S/C11H12F6N2O/c1-6(20)4-3-5-7-8(10(12,13)14)18-19(2)9(7)11(15,16)17/h3-5H2,1-2H3
InChIKeySUXADFMYUGACGM-UHFFFAOYSA-N
MW302.22 g/mol
LogP3.37
Rot. Bonds4

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

5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentan-2-one (PubChem CID 83930172) has the molecular formula C11H12F6N2O and a molecular weight of 302.22 g/mol. Its IUPAC name is 5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentan-2-one.

Molecular Properties

Compound Name5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentan-2-one
PubChem CID83930172
Molecular FormulaC11H12F6N2O
Molecular Weight302.22 g/mol
Exact Mass302.09
IUPAC Name5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentan-2-one
SMILESCC(=O)CCCc1c(C(F)(F)F)nn(C)c1C(F)(F)F
InChIInChI=1S/C11H12F6N2O/c1-6(20)4-3-5-7-8(10(12,13)14)18-19(2)9(7)11(15,16)17/h3-5H2,1-2H3
InChIKeySUXADFMYUGACGM-UHFFFAOYSA-N
XLogP3.37
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentan-2-one?
The IUPAC name of 5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentan-2-one (CID 83930172) is 5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentan-2-one.
What is the SMILES notation for 5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentan-2-one?
The canonical SMILES for 5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentan-2-one is CC(=O)CCCc1c(C(F)(F)F)nn(C)c1C(F)(F)F.
What is the InChIKey of 5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentan-2-one?
The InChIKey is SUXADFMYUGACGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6N2O/c1-6(20)4-3-5-7-8(10(12,13)14)18-19(2)9(7)11(15,16)17/h3-5H2,1-2H3.
What are the key properties of 5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentan-2-one?
5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentan-2-one has a molecular weight of 302.22 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]pentan-2-one is sourced from PubChem (CID 83930172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).