2-[4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,4-diazepan-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone

C27H32N6O2 — CID 31313586

IUPAC2-[4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,4-diazepan-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESO=C(CN1CCCN(CC(=O)N2CCC(c3ccccc3)=N2)CC1)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C27H32N6O2/c34-26(32-16-12-24(28-32)22-8-3-1-4-9-22)20-30-14-7-15-31(19-18-30)21-27(35)33-17-13-25(29-33)23-10-5-2-6-11-23/h1-6,8-11H,7,12-21H2
InChIKeyWLPVHZDARXKPIX-UHFFFAOYSA-N
MW472.59 g/mol
LogP2.27
Rot. Bonds6

About 2-[4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,4-diazepan-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone

2-[4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,4-diazepan-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone (PubChem CID 31313586) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,4-diazepan-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,4-diazepan-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
PubChem CID31313586
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name2-[4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,4-diazepan-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESO=C(CN1CCCN(CC(=O)N2CCC(c3ccccc3)=N2)CC1)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C27H32N6O2/c34-26(32-16-12-24(28-32)22-8-3-1-4-9-22)20-30-14-7-15-31(19-18-30)21-27(35)33-17-13-25(29-33)23-10-5-2-6-11-23/h1-6,8-11H,7,12-21H2
InChIKeyWLPVHZDARXKPIX-UHFFFAOYSA-N
XLogP2.27
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 128950944
4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1-phenylpiperazin-2-one
CID 139004696
2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 134043102
1-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-4-phenyltetrazol-5-one
CID 17491197
2-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 37301071
2-[(2R,5R)-2,5-dimethylmorpholin-4-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 51673134
2-(2,5-dimethylmorpholin-4-yl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 42897571
N-cyclopentyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 18106168
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3,3-diphenylpropanoate
CID 8752568
2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 95327926
3-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
CID 24608276
N-cyclohexyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 18108648

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,4-diazepan-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The IUPAC name of 2-[4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,4-diazepan-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone (CID 31313586) is 2-[4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,4-diazepan-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone.
What is the SMILES notation for 2-[4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,4-diazepan-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The canonical SMILES for 2-[4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,4-diazepan-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone is O=C(CN1CCCN(CC(=O)N2CCC(c3ccccc3)=N2)CC1)N1CCC(c2ccccc2)=N1.
What is the InChIKey of 2-[4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,4-diazepan-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The InChIKey is WLPVHZDARXKPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c34-26(32-16-12-24(28-32)22-8-3-1-4-9-22)20-30-14-7-15-31(19-18-30)21-27(35)33-17-13-25(29-33)23-10-5-2-6-11-23/h1-6,8-11H,7,12-21H2.
What are the key properties of 2-[4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,4-diazepan-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
2-[4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,4-diazepan-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone has a molecular weight of 472.59 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,4-diazepan-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone is sourced from PubChem (CID 31313586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).