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

C27H29N3O3 — CID 93229651

IUPAC2-[benzyl(methyl)amino]-1-[(3R)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc([C@H]2CC(c3ccccc3OC)=NN2C(=O)CN(C)Cc2ccccc2)cc1
InChIInChI=1S/C27H29N3O3/c1-29(18-20-9-5-4-6-10-20)19-27(31)30-25(21-13-15-22(32-2)16-14-21)17-24(28-30)23-11-7-8-12-26(23)33-3/h4-16,25H,17-19H2,1-3H3/t25-/m1/s1
InChIKeyCTNVYVRAXMXHNG-RUZDIDTESA-N
MW443.55 g/mol
LogP4.51
Rot. Bonds8

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

2-[benzyl(methyl)amino]-1-[(3R)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 93229651) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-1-[(3R)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-1-[(3R)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID93229651
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name2-[benzyl(methyl)amino]-1-[(3R)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc([C@H]2CC(c3ccccc3OC)=NN2C(=O)CN(C)Cc2ccccc2)cc1
InChIInChI=1S/C27H29N3O3/c1-29(18-20-9-5-4-6-10-20)19-27(31)30-25(21-13-15-22(32-2)16-14-21)17-24(28-30)23-11-7-8-12-26(23)33-3/h4-16,25H,17-19H2,1-3H3/t25-/m1/s1
InChIKeyCTNVYVRAXMXHNG-RUZDIDTESA-N
XLogP4.51
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 46031397
2-[benzyl(methyl)amino]-1-[(3R)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93226483
2-[benzyl(methyl)amino]-1-[5-(2,5-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 42844902
2-[benzyl(methyl)amino]-1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 42845127
1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethanone
CID 9103328
N-[2-[5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide
CID 83283422
1-[5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 42844644
2-[benzyl(methyl)amino]-1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228275
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
N-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 93132713

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-1-[(3R)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-[benzyl(methyl)amino]-1-[(3R)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 93229651) is 2-[benzyl(methyl)amino]-1-[(3R)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[benzyl(methyl)amino]-1-[(3R)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[benzyl(methyl)amino]-1-[(3R)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc([C@H]2CC(c3ccccc3OC)=NN2C(=O)CN(C)Cc2ccccc2)cc1.
What is the InChIKey of 2-[benzyl(methyl)amino]-1-[(3R)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is CTNVYVRAXMXHNG-RUZDIDTESA-N. The full InChI is InChI=1S/C27H29N3O3/c1-29(18-20-9-5-4-6-10-20)19-27(31)30-25(21-13-15-22(32-2)16-14-21)17-24(28-30)23-11-7-8-12-26(23)33-3/h4-16,25H,17-19H2,1-3H3/t25-/m1/s1.
What are the key properties of 2-[benzyl(methyl)amino]-1-[(3R)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-[benzyl(methyl)amino]-1-[(3R)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 443.55 g/mol, XLogP of 4.51, 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)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 93229651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).