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

C26H26FN3O — CID 93229896

IUPAC2-[benzyl(methyl)amino]-1-[(3R)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C2=NN(C(=O)CN(C)Cc3ccccc3)[C@@H](c3ccccc3F)C2)cc1
InChIInChI=1S/C26H26FN3O/c1-19-12-14-21(15-13-19)24-16-25(22-10-6-7-11-23(22)27)30(28-24)26(31)18-29(2)17-20-8-4-3-5-9-20/h3-15,25H,16-18H2,1-2H3/t25-/m1/s1
InChIKeyCCAPKJMAQNIRID-RUZDIDTESA-N
MW415.51 g/mol
LogP4.94
Rot. Bonds6

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

2-[benzyl(methyl)amino]-1-[(3R)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 93229896) has the molecular formula C26H26FN3O and a molecular weight of 415.51 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-1-[(3R)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-1-[(3R)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID93229896
Molecular FormulaC26H26FN3O
Molecular Weight415.51 g/mol
Exact Mass415.21
IUPAC Name2-[benzyl(methyl)amino]-1-[(3R)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C2=NN(C(=O)CN(C)Cc3ccccc3)[C@@H](c3ccccc3F)C2)cc1
InChIInChI=1S/C26H26FN3O/c1-19-12-14-21(15-13-19)24-16-25(22-10-6-7-11-23(22)27)30(28-24)26(31)18-29(2)17-20-8-4-3-5-9-20/h3-15,25H,16-18H2,1-2H3/t25-/m1/s1
InChIKeyCCAPKJMAQNIRID-RUZDIDTESA-N
XLogP4.94
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl(methyl)amino]-1-[(3S)-3-(2,5-dimethylphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229154
2-[cyclohexyl(methyl)amino]-1-[3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 42845206
2-[benzyl(methyl)amino]-1-[3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 46031397
2-[benzyl(methyl)amino]-1-[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46031640
2-[ethyl(methyl)amino]-1-[3-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46030031
2-[benzyl(methyl)amino]-1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 42845127
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-[(3R)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93226483
5-[(3S)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 7058553
2-[benzyl(methyl)amino]-1-[5-(2,5-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 42844902
1-[(3R)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93226986
2-[benzyl(methyl)amino]-1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228275

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-1-[(3R)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-[benzyl(methyl)amino]-1-[(3R)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 93229896) is 2-[benzyl(methyl)amino]-1-[(3R)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[benzyl(methyl)amino]-1-[(3R)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[benzyl(methyl)amino]-1-[(3R)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is Cc1ccc(C2=NN(C(=O)CN(C)Cc3ccccc3)[C@@H](c3ccccc3F)C2)cc1.
What is the InChIKey of 2-[benzyl(methyl)amino]-1-[(3R)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is CCAPKJMAQNIRID-RUZDIDTESA-N. The full InChI is InChI=1S/C26H26FN3O/c1-19-12-14-21(15-13-19)24-16-25(22-10-6-7-11-23(22)27)30(28-24)26(31)18-29(2)17-20-8-4-3-5-9-20/h3-15,25H,16-18H2,1-2H3/t25-/m1/s1.
What are the key properties of 2-[benzyl(methyl)amino]-1-[(3R)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-[benzyl(methyl)amino]-1-[(3R)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 415.51 g/mol, XLogP of 4.94, 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-[(3R)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 93229896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).