2-[benzyl(methyl)amino]-1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C28H31N3O3 — CID 93228275

IUPAC2-[benzyl(methyl)amino]-1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc([C@H]2CC(c3cccc(C)c3)=NN2C(=O)CN(C)Cc2ccccc2)c(OC)c1
InChIInChI=1S/C28H31N3O3/c1-20-9-8-12-22(15-20)25-17-26(24-14-13-23(33-3)16-27(24)34-4)31(29-25)28(32)19-30(2)18-21-10-6-5-7-11-21/h5-16,26H,17-19H2,1-4H3/t26-/m1/s1
InChIKeyCAPZRAODMBWDIP-AREMUKBSSA-N
MW457.57 g/mol
LogP4.82
Rot. Bonds8

About 2-[benzyl(methyl)amino]-1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-[benzyl(methyl)amino]-1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 93228275) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID93228275
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name2-[benzyl(methyl)amino]-1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc([C@H]2CC(c3cccc(C)c3)=NN2C(=O)CN(C)Cc2ccccc2)c(OC)c1
InChIInChI=1S/C28H31N3O3/c1-20-9-8-12-22(15-20)25-17-26(24-14-13-23(33-3)16-27(24)34-4)31(29-25)28(32)19-30(2)18-21-10-6-5-7-11-21/h5-16,26H,17-19H2,1-4H3/t26-/m1/s1
InChIKeyCAPZRAODMBWDIP-AREMUKBSSA-N
XLogP4.82
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl(methyl)amino]-1-[3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46030719
2-[benzyl(methyl)amino]-1-[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46031640
2-[benzyl(methyl)amino]-1-[(3R)-3-(4-ethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228715
2-[benzyl(methyl)amino]-1-[(3S)-3-(4-fluorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229726
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 42844889
2-[benzyl(methyl)amino]-1-[(3S)-3-(2,5-dimethylphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229154
ethyl 4-[2-[(3S)-3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 93227783
1-[3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 46030714
2-(4-benzylpiperazin-1-yl)-1-[3-(2,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 42844881
2-[benzyl(methyl)amino]-1-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229618
2-[benzyl(methyl)amino]-1-[(3R)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229651
2-(4-benzylpiperazin-1-yl)-1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228803

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-[benzyl(methyl)amino]-1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 93228275) is 2-[benzyl(methyl)amino]-1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[benzyl(methyl)amino]-1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[benzyl(methyl)amino]-1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc([C@H]2CC(c3cccc(C)c3)=NN2C(=O)CN(C)Cc2ccccc2)c(OC)c1.
What is the InChIKey of 2-[benzyl(methyl)amino]-1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is CAPZRAODMBWDIP-AREMUKBSSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-20-9-8-12-22(15-20)25-17-26(24-14-13-23(33-3)16-27(24)34-4)31(29-25)28(32)19-30(2)18-21-10-6-5-7-11-21/h5-16,26H,17-19H2,1-4H3/t26-/m1/s1.
What are the key properties of 2-[benzyl(methyl)amino]-1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-[benzyl(methyl)amino]-1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 457.57 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 93228275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).