3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one

C12H17F3N2O2 — CID 178046623

IUPAC3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one
SMILESCc1c(CCO)c(C(=O)C(C)(C)C(F)(F)F)nn1C
InChIInChI=1S/C12H17F3N2O2/c1-7-8(5-6-18)9(16-17(7)4)10(19)11(2,3)12(13,14)15/h18H,5-6H2,1-4H3
InChIKeyKFFMABHOGJCVMO-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.03
Rot. Bonds4

About 3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one

3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one (PubChem CID 178046623) has the molecular formula C12H17F3N2O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one
PubChem CID178046623
Molecular FormulaC12H17F3N2O2
Molecular Weight278.27 g/mol
Exact Mass278.12
IUPAC Name3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one
SMILESCc1c(CCO)c(C(=O)C(C)(C)C(F)(F)F)nn1C
InChIInChI=1S/C12H17F3N2O2/c1-7-8(5-6-18)9(16-17(7)4)10(19)11(2,3)12(13,14)15/h18H,5-6H2,1-4H3
InChIKeyKFFMABHOGJCVMO-UHFFFAOYSA-N
XLogP2.03
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Fluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one
CID 178046633
2-Hydroxy-1-(2,4,5-trimethylpyrazol-3-yl)ethanone
CID 67701295
1-[4-(2-Hydroxyethyl)-1,5-dimethyl-3-pyrazolyl]-2,2-dimethyl-1-propanone
CID 171065732
1-[4-(2-Hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2-methoxyethanone
CID 176752245
1-Bicyclo[1.1.1]pentanyl-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]methanone
CID 178046440
[4-(2-Hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-(1-methylcyclobutyl)methanone
CID 178046566
1-[3-(2-hydroxyethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-2,2-dimethylpropan-1-one
CID 178046611
(1,5-Dimethyl-4-prop-1-en-2-ylpyrazol-3-yl)-[1-(hydroxymethyl)cyclopropyl]methanone
CID 178168560
Ethane;(3-hydroxycyclobutyl)-(1,4,5-trimethylpyrazol-3-yl)methanone
CID 178168732
(3-Hydroxycyclobutyl)-(1,4,5-trimethylpyrazol-3-yl)methanone
CID 178168733

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one (CID 178046623) is 3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one is Cc1c(CCO)c(C(=O)C(C)(C)C(F)(F)F)nn1C.
What is the InChIKey of 3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one?
The InChIKey is KFFMABHOGJCVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2/c1-7-8(5-6-18)9(16-17(7)4)10(19)11(2,3)12(13,14)15/h18H,5-6H2,1-4H3.
What are the key properties of 3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one?
3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one has a molecular weight of 278.27 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 178046623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).