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

C28H31N3O — CID 42844902

IUPAC2-[benzyl(methyl)amino]-1-[5-(2,5-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C2CC(c3cc(C)ccc3C)=NN2C(=O)CN(C)Cc2ccccc2)cc1
InChIInChI=1S/C28H31N3O/c1-20-11-14-24(15-12-20)27-17-26(25-16-21(2)10-13-22(25)3)29-31(27)28(32)19-30(4)18-23-8-6-5-7-9-23/h5-16,27H,17-19H2,1-4H3
InChIKeyPKCUSNFKSUHBNT-UHFFFAOYSA-N
MW425.58 g/mol
LogP5.42
Rot. Bonds6

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

2-[benzyl(methyl)amino]-1-[5-(2,5-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 42844902) has the molecular formula C28H31N3O and a molecular weight of 425.58 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-1-[5-(2,5-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-1-[5-(2,5-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID42844902
Molecular FormulaC28H31N3O
Molecular Weight425.58 g/mol
Exact Mass425.25
IUPAC Name2-[benzyl(methyl)amino]-1-[5-(2,5-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C2CC(c3cc(C)ccc3C)=NN2C(=O)CN(C)Cc2ccccc2)cc1
InChIInChI=1S/C28H31N3O/c1-20-11-14-24(15-12-20)27-17-26(25-16-21(2)10-13-22(25)3)29-31(27)28(32)19-30(4)18-23-8-6-5-7-9-23/h5-16,27H,17-19H2,1-4H3
InChIKeyPKCUSNFKSUHBNT-UHFFFAOYSA-N
XLogP5.42
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[benzyl(methyl)amino]-1-[5-(2,5-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229618
2-[benzyl(methyl)amino]-1-[(3S)-3-(2,5-dimethylphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229154
2-[benzyl(methyl)amino]-1-[(3S)-3-(4-fluorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229726
2-[benzyl(methyl)amino]-1-[3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 46031397
2-[benzyl(methyl)amino]-1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 42845127
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-[(3R)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229651
2-(4-benzylpiperazin-1-yl)-1-[3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46031335
2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229564
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-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229896

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-1-[5-(2,5-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-[benzyl(methyl)amino]-1-[5-(2,5-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 42844902) is 2-[benzyl(methyl)amino]-1-[5-(2,5-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[benzyl(methyl)amino]-1-[5-(2,5-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[benzyl(methyl)amino]-1-[5-(2,5-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is Cc1ccc(C2CC(c3cc(C)ccc3C)=NN2C(=O)CN(C)Cc2ccccc2)cc1.
What is the InChIKey of 2-[benzyl(methyl)amino]-1-[5-(2,5-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is PKCUSNFKSUHBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O/c1-20-11-14-24(15-12-20)27-17-26(25-16-21(2)10-13-22(25)3)29-31(27)28(32)19-30(4)18-23-8-6-5-7-9-23/h5-16,27H,17-19H2,1-4H3.
What are the key properties of 2-[benzyl(methyl)amino]-1-[5-(2,5-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-[benzyl(methyl)amino]-1-[5-(2,5-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 425.58 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-1-[5-(2,5-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 42844902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).