1-[(3S)-3-(4-bromophenyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(diethylamino)ethanone

C23H28BrN3O3 — CID 97310253

IUPAC1-[(3S)-3-(4-bromophenyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(diethylamino)ethanone
SMILESCCN(CC)CC(=O)N1N=C(c2ccc(OC)cc2OC)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C23H28BrN3O3/c1-5-26(6-2)15-23(28)27-21(16-7-9-17(24)10-8-16)14-20(25-27)19-12-11-18(29-3)13-22(19)30-4/h7-13,21H,5-6,14-15H2,1-4H3/t21-/m0/s1
InChIKeyIMUVVVNWFOFCPY-NRFANRHFSA-N
MW474.40 g/mol
LogP4.49
Rot. Bonds8

About 1-[(3S)-3-(4-bromophenyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(diethylamino)ethanone

1-[(3S)-3-(4-bromophenyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(diethylamino)ethanone (PubChem CID 97310253) has the molecular formula C23H28BrN3O3 and a molecular weight of 474.40 g/mol. Its IUPAC name is 1-[(3S)-3-(4-bromophenyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(diethylamino)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(4-bromophenyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(diethylamino)ethanone
PubChem CID97310253
Molecular FormulaC23H28BrN3O3
Molecular Weight474.40 g/mol
Exact Mass473.13
IUPAC Name1-[(3S)-3-(4-bromophenyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(diethylamino)ethanone
SMILESCCN(CC)CC(=O)N1N=C(c2ccc(OC)cc2OC)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C23H28BrN3O3/c1-5-26(6-2)15-23(28)27-21(16-7-9-17(24)10-8-16)14-20(25-27)19-12-11-18(29-3)13-22(19)30-4/h7-13,21H,5-6,14-15H2,1-4H3/t21-/m0/s1
InChIKeyIMUVVVNWFOFCPY-NRFANRHFSA-N
XLogP4.49
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 42844561
1-[5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 42844644
1-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propylurea
CID 93132530
N-[2-[5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide
CID 83283422
N-[2-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 83281429
1-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propylurea
CID 93134021
N-[2-[5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide
CID 51067875
N-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 93132575
1-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea
CID 93132766
1-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93228655
N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 93133612
1-[2-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea
CID 83283580

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-bromophenyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(diethylamino)ethanone?
The IUPAC name of 1-[(3S)-3-(4-bromophenyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(diethylamino)ethanone (CID 97310253) is 1-[(3S)-3-(4-bromophenyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(diethylamino)ethanone.
What is the SMILES notation for 1-[(3S)-3-(4-bromophenyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(diethylamino)ethanone?
The canonical SMILES for 1-[(3S)-3-(4-bromophenyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(diethylamino)ethanone is CCN(CC)CC(=O)N1N=C(c2ccc(OC)cc2OC)C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of 1-[(3S)-3-(4-bromophenyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(diethylamino)ethanone?
The InChIKey is IMUVVVNWFOFCPY-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28BrN3O3/c1-5-26(6-2)15-23(28)27-21(16-7-9-17(24)10-8-16)14-20(25-27)19-12-11-18(29-3)13-22(19)30-4/h7-13,21H,5-6,14-15H2,1-4H3/t21-/m0/s1.
What are the key properties of 1-[(3S)-3-(4-bromophenyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(diethylamino)ethanone?
1-[(3S)-3-(4-bromophenyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(diethylamino)ethanone has a molecular weight of 474.40 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-bromophenyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(diethylamino)ethanone is sourced from PubChem (CID 97310253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).