1-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone

C20H19F3N2O3 — CID 71946548

IUPAC1-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone
SMILESCOc1cccc(C2CC(c3cccc(C)c3)=NN2C(=O)C(F)(F)F)c1OC
InChIInChI=1S/C20H19F3N2O3/c1-12-6-4-7-13(10-12)15-11-16(25(24-15)19(26)20(21,22)23)14-8-5-9-17(27-2)18(14)28-3/h4-10,16H,11H2,1-3H3
InChIKeyWMFYHQXYGGTAKU-UHFFFAOYSA-N
MW392.38 g/mol
LogP4.25
Rot. Bonds4

About 1-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone

1-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone (PubChem CID 71946548) has the molecular formula C20H19F3N2O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is 1-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone
PubChem CID71946548
Molecular FormulaC20H19F3N2O3
Molecular Weight392.38 g/mol
Exact Mass392.13
IUPAC Name1-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone
SMILESCOc1cccc(C2CC(c3cccc(C)c3)=NN2C(=O)C(F)(F)F)c1OC
InChIInChI=1S/C20H19F3N2O3/c1-12-6-4-7-13(10-12)15-11-16(25(24-15)19(26)20(21,22)23)14-8-5-9-17(27-2)18(14)28-3/h4-10,16H,11H2,1-3H3
InChIKeyWMFYHQXYGGTAKU-UHFFFAOYSA-N
XLogP4.25
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 71668528
2,2,2-trifluoro-1-[(3S)-3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 8007184
N-[3-[2-acetyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 3157399
4-[(3R)-5-(3-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97032359
(2-chlorophenyl)-[(3R)-3-(2,3-dimethoxyphenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 99798932
3-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
CID 162657721
N-[3-[(3R)-2-benzoyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 40785518
N-[3-[2-benzoyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 12005788
1-[(3R)-3-(2-hydroxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 97182849
(5-bromofuran-2-yl)-[3-(2,3-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 3799397
4-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 7121676
N-[3-[(3R)-3-(2,3-dimethoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41043958

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone (CID 71946548) is 1-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone is COc1cccc(C2CC(c3cccc(C)c3)=NN2C(=O)C(F)(F)F)c1OC.
What is the InChIKey of 1-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is WMFYHQXYGGTAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3/c1-12-6-4-7-13(10-12)15-11-16(25(24-15)19(26)20(21,22)23)14-8-5-9-17(27-2)18(14)28-3/h4-10,16H,11H2,1-3H3.
What are the key properties of 1-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone?
1-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 392.38 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 71946548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).