1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone

C27H29N3O2 — CID 93229841

IUPAC1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone
SMILESCOc1ccccc1[C@H]1CC(c2cc(C)ccc2C)=NN1C(=O)CN(C)c1ccccc1
InChIInChI=1S/C27H29N3O2/c1-19-14-15-20(2)23(16-19)24-17-25(22-12-8-9-13-26(22)32-4)30(28-24)27(31)18-29(3)21-10-6-5-7-11-21/h5-16,25H,17-18H2,1-4H3/t25-/m1/s1
InChIKeyMJWHUWXAUYOXQB-RUZDIDTESA-N
MW427.55 g/mol
LogP5.13
Rot. Bonds6

About 1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone

1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone (PubChem CID 93229841) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone.

Molecular Properties

Compound Name1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone
PubChem CID93229841
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone
SMILESCOc1ccccc1[C@H]1CC(c2cc(C)ccc2C)=NN1C(=O)CN(C)c1ccccc1
InChIInChI=1S/C27H29N3O2/c1-19-14-15-20(2)23(16-19)24-17-25(22-12-8-9-13-26(22)32-4)30(28-24)27(31)18-29(3)21-10-6-5-7-11-21/h5-16,25H,17-18H2,1-4H3/t25-/m1/s1
InChIKeyMJWHUWXAUYOXQB-RUZDIDTESA-N
XLogP5.13
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)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

1-[5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 46031459
1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93229825
2-(4-acetylpiperazin-1-yl)-1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229833
1-[5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 42845184
2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229810
N-[2-[5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 83283449
1-[2-[5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea
CID 83283451
2-[benzyl(methyl)amino]-1-[5-(2,5-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 42844902
1-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea
CID 93132902
1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93229019
N-[2-[(3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 93131194
N-[2-[(3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide
CID 93131186

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone?
The IUPAC name of 1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone (CID 93229841) is 1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone.
What is the SMILES notation for 1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone?
The canonical SMILES for 1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone is COc1ccccc1[C@H]1CC(c2cc(C)ccc2C)=NN1C(=O)CN(C)c1ccccc1.
What is the InChIKey of 1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone?
The InChIKey is MJWHUWXAUYOXQB-RUZDIDTESA-N. The full InChI is InChI=1S/C27H29N3O2/c1-19-14-15-20(2)23(16-19)24-17-25(22-12-8-9-13-26(22)32-4)30(28-24)27(31)18-29(3)21-10-6-5-7-11-21/h5-16,25H,17-18H2,1-4H3/t25-/m1/s1.
What are the key properties of 1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone?
1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone has a molecular weight of 427.55 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone is sourced from PubChem (CID 93229841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).