1-[(3S)-5-[4-[(2S)-3-[4-[(2S)-3-[4-[(3R)-2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone

C44H50N6O6 — CID 99663713

IUPAC1-[(3S)-5-[4-[(2S)-3-[4-[(2S)-3-[4-[(3R)-2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(OC[C@@H](O)CN3CCN(C[C@H](O)COc4ccc(C5=NN(C(C)=O)[C@H](c6ccccc6)C5)cc4)CC3)cc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C44H50N6O6/c1-31(51)49-43(35-9-5-3-6-10-35)25-41(45-49)33-13-17-39(18-14-33)55-29-37(53)27-47-21-23-48(24-22-47)28-38(54)30-56-40-19-15-34(16-20-40)42-26-44(50(46-42)32(2)52)36-11-7-4-8-12-36/h3-20,37-38,43-44,53-54H,21-30H2,1-2H3/t37-,38-,43-,44+/m0/s1
InChIKeyIHLQBHUYZOCNIA-LTMXPJNISA-N
MW758.92 g/mol
LogP4.88
Rot. Bonds14

About 1-[(3S)-5-[4-[(2S)-3-[4-[(2S)-3-[4-[(3R)-2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone

1-[(3S)-5-[4-[(2S)-3-[4-[(2S)-3-[4-[(3R)-2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 99663713) has the molecular formula C44H50N6O6 and a molecular weight of 758.92 g/mol. Its IUPAC name is 1-[(3S)-5-[4-[(2S)-3-[4-[(2S)-3-[4-[(3R)-2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-5-[4-[(2S)-3-[4-[(2S)-3-[4-[(3R)-2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID99663713
Molecular FormulaC44H50N6O6
Molecular Weight758.92 g/mol
Exact Mass758.38
IUPAC Name1-[(3S)-5-[4-[(2S)-3-[4-[(2S)-3-[4-[(3R)-2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(OC[C@@H](O)CN3CCN(C[C@H](O)COc4ccc(C5=NN(C(C)=O)[C@H](c6ccccc6)C5)cc4)CC3)cc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C44H50N6O6/c1-31(51)49-43(35-9-5-3-6-10-35)25-41(45-49)33-13-17-39(18-14-33)55-29-37(53)27-47-21-23-48(24-22-47)28-38(54)30-56-40-19-15-34(16-20-40)42-26-44(50(46-42)32(2)52)36-11-7-4-8-12-36/h3-20,37-38,43-44,53-54H,21-30H2,1-2H3/t37-,38-,43-,44+/m0/s1
InChIKeyIHLQBHUYZOCNIA-LTMXPJNISA-N
XLogP4.88
TPSA130.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500758.92
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[(3S)-5-[4-[(2S)-3-[4-[(2S)-3-[4-[(3R)-2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone with MolForge

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Related Compounds

1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 14741508
1-(4-ethylpiperazin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 3578916
1-[(3R)-3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93228675
2-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]acetic acid
CID 119135376
1-[5-(3,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 5083839
N-benzyl-2-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]piperazin-1-yl]acetamide
CID 24596406
1-(4-methylpiperidin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 2939361
1-[(3S)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 879557
1-[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]piperidine-4-carboxamide
CID 2520625
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 991009
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 2938679

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-[4-[(2S)-3-[4-[(2S)-3-[4-[(3R)-2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3S)-5-[4-[(2S)-3-[4-[(2S)-3-[4-[(3R)-2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 99663713) is 1-[(3S)-5-[4-[(2S)-3-[4-[(2S)-3-[4-[(3R)-2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3S)-5-[4-[(2S)-3-[4-[(2S)-3-[4-[(3R)-2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3S)-5-[4-[(2S)-3-[4-[(2S)-3-[4-[(3R)-2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc(OC[C@@H](O)CN3CCN(C[C@H](O)COc4ccc(C5=NN(C(C)=O)[C@H](c6ccccc6)C5)cc4)CC3)cc2)C[C@@H]1c1ccccc1.
What is the InChIKey of 1-[(3S)-5-[4-[(2S)-3-[4-[(2S)-3-[4-[(3R)-2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is IHLQBHUYZOCNIA-LTMXPJNISA-N. The full InChI is InChI=1S/C44H50N6O6/c1-31(51)49-43(35-9-5-3-6-10-35)25-41(45-49)33-13-17-39(18-14-33)55-29-37(53)27-47-21-23-48(24-22-47)28-38(54)30-56-40-19-15-34(16-20-40)42-26-44(50(46-42)32(2)52)36-11-7-4-8-12-36/h3-20,37-38,43-44,53-54H,21-30H2,1-2H3/t37-,38-,43-,44+/m0/s1.
What are the key properties of 1-[(3S)-5-[4-[(2S)-3-[4-[(2S)-3-[4-[(3R)-2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3S)-5-[4-[(2S)-3-[4-[(2S)-3-[4-[(3R)-2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 758.92 g/mol, XLogP of 4.88, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-[4-[(2S)-3-[4-[(2S)-3-[4-[(3R)-2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 99663713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).