1-[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone

C12H15F3N2O2 — CID 63754607

IUPAC1-[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESCc1nn(CC2CCOC2)c(C)c1C(=O)C(F)(F)F
InChIInChI=1S/C12H15F3N2O2/c1-7-10(11(18)12(13,14)15)8(2)17(16-7)5-9-3-4-19-6-9/h9H,3-6H2,1-2H3
InChIKeyUCTQWFLEYOZOSU-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.28
Rot. Bonds3

About 1-[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone

1-[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 63754607) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID63754607
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name1-[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESCc1nn(CC2CCOC2)c(C)c1C(=O)C(F)(F)F
InChIInChI=1S/C12H15F3N2O2/c1-7-10(11(18)12(13,14)15)8(2)17(16-7)5-9-3-4-19-6-9/h9H,3-6H2,1-2H3
InChIKeyUCTQWFLEYOZOSU-UHFFFAOYSA-N
XLogP2.28
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(cyclopentylmethyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63754233
3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid
CID 55065971
3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazole-4-carbaldehyde
CID 62726703
1-[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]ethanol
CID 62729993
2-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]acetic acid
CID 62386249
N-[[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]methyl]ethanamine
CID 62731172
N-[[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 62731903
1-[1-(3,3-dimethylbutyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone
CID 55242332
1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]propan-1-one
CID 62728732
5-amino-3-methyl-1-(oxolan-3-ylmethyl)pyrazole-4-carbonitrile
CID 75380519
2,2,2-trifluoro-1-[1-[3-(2-methoxyethoxy)propyl]-3,5-dimethylpyrazol-4-yl]ethanone
CID 103412797
4-bromo-5-methyl-2-(oxolan-3-ylmethyl)triazole
CID 123139283

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone (CID 63754607) is 1-[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone is Cc1nn(CC2CCOC2)c(C)c1C(=O)C(F)(F)F.
What is the InChIKey of 1-[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is UCTQWFLEYOZOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-7-10(11(18)12(13,14)15)8(2)17(16-7)5-9-3-4-19-6-9/h9H,3-6H2,1-2H3.
What are the key properties of 1-[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
1-[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 276.26 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 63754607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).