1-[(3R)-5-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one

C20H21BrN2O3 — CID 7126124

IUPAC1-[(3R)-5-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C20H21BrN2O3/c1-4-20(24)23-18(16-10-9-15(25-2)11-19(16)26-3)12-17(22-23)13-5-7-14(21)8-6-13/h5-11,18H,4,12H2,1-3H3/t18-/m1/s1
InChIKeyWPMGTFQLGKPGSJ-GOSISDBHSA-N
MW417.30 g/mol
LogP4.55
Rot. Bonds5

About 1-[(3R)-5-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one

1-[(3R)-5-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one (PubChem CID 7126124) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is 1-[(3R)-5-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R)-5-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
PubChem CID7126124
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Name1-[(3R)-5-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C20H21BrN2O3/c1-4-20(24)23-18(16-10-9-15(25-2)11-19(16)26-3)12-17(22-23)13-5-7-14(21)8-6-13/h5-11,18H,4,12H2,1-3H3/t18-/m1/s1
InChIKeyWPMGTFQLGKPGSJ-GOSISDBHSA-N
XLogP4.55
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 7092205
4-[(3S)-5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1039125
5-[(3R)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 98723106
1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93228797
2-(4-acetylpiperazin-1-yl)-1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46030961
5-[3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 135896720
1-[3-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71946007
2-(4-benzylpiperazin-1-yl)-1-[3-(2,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 42844881
1-[3-(2,4-dimethoxyphenyl)-5-(4-pyrrol-1-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 127039630
1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone
CID 42844963
1-[(3R)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1387602
1-[(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1410232

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The IUPAC name of 1-[(3R)-5-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one (CID 7126124) is 1-[(3R)-5-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[(3R)-5-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The canonical SMILES for 1-[(3R)-5-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one is CCC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(OC)cc1OC.
What is the InChIKey of 1-[(3R)-5-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The InChIKey is WPMGTFQLGKPGSJ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-4-20(24)23-18(16-10-9-15(25-2)11-19(16)26-3)12-17(22-23)13-5-7-14(21)8-6-13/h5-11,18H,4,12H2,1-3H3/t18-/m1/s1.
What are the key properties of 1-[(3R)-5-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
1-[(3R)-5-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one has a molecular weight of 417.30 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one is sourced from PubChem (CID 7126124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).