4-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-one

C15H15F3N2O — CID 103023880

IUPAC4-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-one
SMILESCn1cc(CCC(=O)Cc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C15H15F3N2O/c1-20-10-12(9-19-20)4-7-14(21)8-11-2-5-13(6-3-11)15(16,17)18/h2-3,5-6,9-10H,4,7-8H2,1H3
InChIKeyUUJPGNVLQAYTEU-UHFFFAOYSA-N
MW296.29 g/mol
LogP3.18
Rot. Bonds5

About 4-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-one

4-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-one (PubChem CID 103023880) has the molecular formula C15H15F3N2O and a molecular weight of 296.29 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-one.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-one
PubChem CID103023880
Molecular FormulaC15H15F3N2O
Molecular Weight296.29 g/mol
Exact Mass296.11
IUPAC Name4-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-one
SMILESCn1cc(CCC(=O)Cc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C15H15F3N2O/c1-20-10-12(9-19-20)4-7-14(21)8-11-2-5-13(6-3-11)15(16,17)18/h2-3,5-6,9-10H,4,7-8H2,1H3
InChIKeyUUJPGNVLQAYTEU-UHFFFAOYSA-N
XLogP3.18
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-4-(1-methylpyrazol-4-yl)butan-2-one
CID 103007258
1,1,1-trifluoro-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103007322
4-phenyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 62115398
5,5-dimethyl-1-(1-methylpyrazol-4-yl)hexan-3-one
CID 103007465
1-(2,6-dichlorophenyl)-4-(1-methylpyrazol-4-yl)butan-2-one
CID 103007346
1-(3-chloro-2-fluorophenyl)-4-(1-methylpyrazol-4-yl)butan-2-one
CID 103007848
3-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]propan-1-one
CID 103024106
4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one
CID 62126204
4-(4-aminophenyl)-4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one
CID 103024001
N-cyclopropyl-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 78851238
3-(1-methylpyrazol-4-yl)-N-propan-2-yl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 71916473
5-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-3-one
CID 103024107

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-one?
The IUPAC name of 4-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-one (CID 103023880) is 4-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-one.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-one?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-one is Cn1cc(CCC(=O)Cc2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-one?
The InChIKey is UUJPGNVLQAYTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O/c1-20-10-12(9-19-20)4-7-14(21)8-11-2-5-13(6-3-11)15(16,17)18/h2-3,5-6,9-10H,4,7-8H2,1H3.
What are the key properties of 4-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-one?
4-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-one has a molecular weight of 296.29 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-one is sourced from PubChem (CID 103023880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).