1,1,1-trifluoro-5-(1-methylpyrazol-4-yl)pentan-3-one

C9H11F3N2O — CID 103007322

IUPAC1,1,1-trifluoro-5-(1-methylpyrazol-4-yl)pentan-3-one
SMILESCn1cc(CCC(=O)CC(F)(F)F)cn1
InChIInChI=1S/C9H11F3N2O/c1-14-6-7(5-13-14)2-3-8(15)4-9(10,11)12/h5-6H,2-4H2,1H3
InChIKeyLFZGUGUBWOGISW-UHFFFAOYSA-N
MW220.19 g/mol
LogP1.87
Rot. Bonds4

About 1,1,1-trifluoro-5-(1-methylpyrazol-4-yl)pentan-3-one

1,1,1-trifluoro-5-(1-methylpyrazol-4-yl)pentan-3-one (PubChem CID 103007322) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is 1,1,1-trifluoro-5-(1-methylpyrazol-4-yl)pentan-3-one.

Molecular Properties

Compound Name1,1,1-trifluoro-5-(1-methylpyrazol-4-yl)pentan-3-one
PubChem CID103007322
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name1,1,1-trifluoro-5-(1-methylpyrazol-4-yl)pentan-3-one
SMILESCn1cc(CCC(=O)CC(F)(F)F)cn1
InChIInChI=1S/C9H11F3N2O/c1-14-6-7(5-13-14)2-3-8(15)4-9(10,11)12/h5-6H,2-4H2,1H3
InChIKeyLFZGUGUBWOGISW-UHFFFAOYSA-N
XLogP1.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5,5-dimethyl-1-(1-methylpyrazol-4-yl)hexan-3-one
CID 103007465
4-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 103023880
5-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-3-one
CID 103024107
8-amino-1-(1-methylpyrazol-4-yl)octan-3-one
CID 103023487
4-(1-methylpyrazol-4-yl)-1-(propan-2-ylamino)butan-2-one
CID 103023542
4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one
CID 62126204
1-(1-methylpyrazol-4-yl)-5-propoxypentan-3-one
CID 103024051
1-(1-methylpyrazol-4-yl)-5-(propan-2-ylamino)pentan-3-one
CID 103023561
1-(4-chlorophenyl)-4-(1-methylpyrazol-4-yl)butan-2-one
CID 103007258
3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide
CID 95741142
3-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]propan-1-one
CID 103024106
7-amino-1-(1-methylpyrazol-4-yl)octan-3-one
CID 103024124

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-5-(1-methylpyrazol-4-yl)pentan-3-one?
The IUPAC name of 1,1,1-trifluoro-5-(1-methylpyrazol-4-yl)pentan-3-one (CID 103007322) is 1,1,1-trifluoro-5-(1-methylpyrazol-4-yl)pentan-3-one.
What is the SMILES notation for 1,1,1-trifluoro-5-(1-methylpyrazol-4-yl)pentan-3-one?
The canonical SMILES for 1,1,1-trifluoro-5-(1-methylpyrazol-4-yl)pentan-3-one is Cn1cc(CCC(=O)CC(F)(F)F)cn1.
What is the InChIKey of 1,1,1-trifluoro-5-(1-methylpyrazol-4-yl)pentan-3-one?
The InChIKey is LFZGUGUBWOGISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O/c1-14-6-7(5-13-14)2-3-8(15)4-9(10,11)12/h5-6H,2-4H2,1H3.
What are the key properties of 1,1,1-trifluoro-5-(1-methylpyrazol-4-yl)pentan-3-one?
1,1,1-trifluoro-5-(1-methylpyrazol-4-yl)pentan-3-one has a molecular weight of 220.19 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-5-(1-methylpyrazol-4-yl)pentan-3-one is sourced from PubChem (CID 103007322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).