1-(4-benzoylpiperidin-1-yl)-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione

C25H27N3O3 — CID 18143350

IUPAC1-(4-benzoylpiperidin-1-yl)-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
SMILESO=C(c1ccccc1)C1CCN(C(=O)CCC(=O)N2CCC(c3ccccc3)=N2)CC1
InChIInChI=1S/C25H27N3O3/c29-23(27-16-13-21(14-17-27)25(31)20-9-5-2-6-10-20)11-12-24(30)28-18-15-22(26-28)19-7-3-1-4-8-19/h1-10,21H,11-18H2
InChIKeyDXQURNNMQMKIOO-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.52
Rot. Bonds6

About 1-(4-benzoylpiperidin-1-yl)-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione

1-(4-benzoylpiperidin-1-yl)-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione (PubChem CID 18143350) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-(4-benzoylpiperidin-1-yl)-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperidin-1-yl)-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
PubChem CID18143350
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name1-(4-benzoylpiperidin-1-yl)-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
SMILESO=C(c1ccccc1)C1CCN(C(=O)CCC(=O)N2CCC(c3ccccc3)=N2)CC1
InChIInChI=1S/C25H27N3O3/c29-23(27-16-13-21(14-17-27)25(31)20-9-5-2-6-10-20)11-12-24(30)28-18-15-22(26-28)19-7-3-1-4-8-19/h1-10,21H,11-18H2
InChIKeyDXQURNNMQMKIOO-UHFFFAOYSA-N
XLogP3.52
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-benzoylpiperidin-1-yl)-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione with MolForge

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Related Compounds

1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 55717934
1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione
CID 31421196
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 112836774
N-cyclopentyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 18106168
N-cyclohexyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 18108648
1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 55677294
1-[(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 97247080
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 55547857
2-[3-(4-benzoylpiperidin-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 51323644
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 41117320
1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione
CID 27810008
N-(4-anilinophenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 18292961

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperidin-1-yl)-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione?
The IUPAC name of 1-(4-benzoylpiperidin-1-yl)-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione (CID 18143350) is 1-(4-benzoylpiperidin-1-yl)-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione.
What is the SMILES notation for 1-(4-benzoylpiperidin-1-yl)-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione?
The canonical SMILES for 1-(4-benzoylpiperidin-1-yl)-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione is O=C(c1ccccc1)C1CCN(C(=O)CCC(=O)N2CCC(c3ccccc3)=N2)CC1.
What is the InChIKey of 1-(4-benzoylpiperidin-1-yl)-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione?
The InChIKey is DXQURNNMQMKIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c29-23(27-16-13-21(14-17-27)25(31)20-9-5-2-6-10-20)11-12-24(30)28-18-15-22(26-28)19-7-3-1-4-8-19/h1-10,21H,11-18H2.
What are the key properties of 1-(4-benzoylpiperidin-1-yl)-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione?
1-(4-benzoylpiperidin-1-yl)-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione has a molecular weight of 417.51 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperidin-1-yl)-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione is sourced from PubChem (CID 18143350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).