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

C12H19FN2O2 — CID 178046633

IUPAC3-fluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one
SMILESCc1c(CCO)c(C(=O)C(C)(C)CF)nn1C
InChIInChI=1S/C12H19FN2O2/c1-8-9(5-6-16)10(14-15(8)4)11(17)12(2,3)7-13/h16H,5-7H2,1-4H3
InChIKeyXHPWJWUKKDWPIC-UHFFFAOYSA-N
MW242.29 g/mol
LogP1.44
Rot. Bonds5

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

3-fluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one (PubChem CID 178046633) has the molecular formula C12H19FN2O2 and a molecular weight of 242.29 g/mol. Its IUPAC name is 3-fluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-fluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one
PubChem CID178046633
Molecular FormulaC12H19FN2O2
Molecular Weight242.29 g/mol
Exact Mass242.14
IUPAC Name3-fluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one
SMILESCc1c(CCO)c(C(=O)C(C)(C)CF)nn1C
InChIInChI=1S/C12H19FN2O2/c1-8-9(5-6-16)10(14-15(8)4)11(17)12(2,3)7-13/h16H,5-7H2,1-4H3
InChIKeyXHPWJWUKKDWPIC-UHFFFAOYSA-N
XLogP1.44
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,3-Trifluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one
CID 178046623
1-[5-(2-Hydroxypropyl)-1,3-dimethylpyrazol-4-yl]ethanone
CID 22966458
1-(3-Tert-butyl-1-methylpyrazol-5-yl)-2-hydroxyethanone
CID 58057170
2-Hydroxy-1-(2,4,5-trimethylpyrazol-3-yl)ethanone
CID 67701295
3-(Hydroxymethyl)-1,5,5-trimethyl-4,6-dihydroindazol-7-one
CID 71103888
1-[4-(2-Hydroxyethyl)-1,5-dimethyl-3-pyrazolyl]-2,2-dimethyl-1-propanone
CID 171065732
2-(1,5-Dimethyl-3-pivaloyl-1H-pyrazol-4-yl)acetaldehyde
CID 171065733
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
2-[3-(2,2-Dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethanol
CID 178046495
[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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 3-fluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one (CID 178046633) is 3-fluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-fluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-fluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one is Cc1c(CCO)c(C(=O)C(C)(C)CF)nn1C.
What is the InChIKey of 3-fluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one?
The InChIKey is XHPWJWUKKDWPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O2/c1-8-9(5-6-16)10(14-15(8)4)11(17)12(2,3)7-13/h16H,5-7H2,1-4H3.
What are the key properties of 3-fluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one?
3-fluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one has a molecular weight of 242.29 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 178046633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).