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

C20H19F3N2O3 — CID 124889696

IUPAC1-[(3S)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone
SMILESCOc1ccc(OC)c(C2=NN(C(=O)C(F)(F)F)[C@H](c3ccc(C)cc3)C2)c1
InChIInChI=1S/C20H19F3N2O3/c1-12-4-6-13(7-5-12)17-11-16(24-25(17)19(26)20(21,22)23)15-10-14(27-2)8-9-18(15)28-3/h4-10,17H,11H2,1-3H3/t17-/m0/s1
InChIKeyJFMUHCSWARWGNS-KRWDZBQOSA-N
MW392.38 g/mol
LogP4.25
Rot. Bonds4

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

1-[(3S)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone (PubChem CID 124889696) has the molecular formula C20H19F3N2O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is 1-[(3S)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(3S)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone
PubChem CID124889696
Molecular FormulaC20H19F3N2O3
Molecular Weight392.38 g/mol
Exact Mass392.13
IUPAC Name1-[(3S)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone
SMILESCOc1ccc(OC)c(C2=NN(C(=O)C(F)(F)F)[C@H](c3ccc(C)cc3)C2)c1
InChIInChI=1S/C20H19F3N2O3/c1-12-4-6-13(7-5-12)17-11-16(24-25(17)19(26)20(21,22)23)15-10-14(27-2)8-9-18(15)28-3/h4-10,17H,11H2,1-3H3/t17-/m0/s1
InChIKeyJFMUHCSWARWGNS-KRWDZBQOSA-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

1-[(3R)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 100766562
(3R)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 124739055
4-[(3R)-5-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 100766507
(5-bromofuran-2-yl)-[5-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 119038518
1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 8007191
1-[5-(2,4-dimethoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 75457485
1-[(3R)-5-(2,5-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 124890632
N-[2-[5-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide
CID 83288251
1-[3-(4-methylphenyl)-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 75458792
[2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate
CID 1081457
[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3753761
1-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone
CID 71946548

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(3S)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone (CID 124889696) is 1-[(3S)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(3S)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(3S)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone is COc1ccc(OC)c(C2=NN(C(=O)C(F)(F)F)[C@H](c3ccc(C)cc3)C2)c1.
What is the InChIKey of 1-[(3S)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is JFMUHCSWARWGNS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19F3N2O3/c1-12-4-6-13(7-5-12)17-11-16(24-25(17)19(26)20(21,22)23)15-10-14(27-2)8-9-18(15)28-3/h4-10,17H,11H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-[(3S)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone?
1-[(3S)-5-(2,5-dimethoxyphenyl)-3-(4-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-[(3S)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 124889696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).