1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one;2,2,2-trifluoroacetic acid

C16H18F4N2O3 — CID 134497544

IUPAC1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)C(=O)N1N=CCC1c1cccc(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17FN2O.C2HF3O2/c1-14(2,3)13(18)17-12(7-8-16-17)10-5-4-6-11(15)9-10;3-2(4,5)1(6)7/h4-6,8-9,12H,7H2,1-3H3;(H,6,7)
InChIKeyUOAGZPFIBJCXNA-UHFFFAOYSA-N
MW362.32 g/mol
LogP3.76
Rot. Bonds1

About 1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one;2,2,2-trifluoroacetic acid

1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 134497544) has the molecular formula C16H18F4N2O3 and a molecular weight of 362.32 g/mol. Its IUPAC name is 1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one;2,2,2-trifluoroacetic acid
PubChem CID134497544
Molecular FormulaC16H18F4N2O3
Molecular Weight362.32 g/mol
Exact Mass362.13
IUPAC Name1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)C(=O)N1N=CCC1c1cccc(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17FN2O.C2HF3O2/c1-14(2,3)13(18)17-12(7-8-16-17)10-5-4-6-11(15)9-10;3-2(4,5)1(6)7/h4-6,8-9,12H,7H2,1-3H3;(H,6,7)
InChIKeyUOAGZPFIBJCXNA-UHFFFAOYSA-N
XLogP3.76
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)propan-1-one
CID 122703691
3-chloro-1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 134600413
1-[3-(1H-indol-5-yl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one
CID 122703555
[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone
CID 158113116
CID 131869061
CID 131869061
2-(chloromethyl)-3,3-difluoro-1-[3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazol-2-yl]-2-methylbutan-1-one
CID 153437092
3-[2-(3-chloro-2,2-dimethylpropanoyl)-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 134589812
(2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfanylpropan-2-yl)pyrrolidine-1-carboxylic acid
CID 138487546
[3-(2,5-difluorophenoxy)azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 150722383
3-[2-[2-(chloromethyl)-2-methylbutanoyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 134600415
ethyl 3-phenyl-3,4-dihydropyrazole-2-carboxylate
CID 3079077
6-[(3R,4S)-3-fluoro-4-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
CID 152504394

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one;2,2,2-trifluoroacetic acid (CID 134497544) is 1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one;2,2,2-trifluoroacetic acid is CC(C)(C)C(=O)N1N=CCC1c1cccc(F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is UOAGZPFIBJCXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O.C2HF3O2/c1-14(2,3)13(18)17-12(7-8-16-17)10-5-4-6-11(15)9-10;3-2(4,5)1(6)7/h4-6,8-9,12H,7H2,1-3H3;(H,6,7).
What are the key properties of 1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one;2,2,2-trifluoroacetic acid?
1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 362.32 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134497544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).