1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione

C25H26F2N4O4 — CID 55547857

IUPAC1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(c2ccccc2)=N1)N1CCN(C(=O)c2ccccc2OC(F)F)CC1
InChIInChI=1S/C25H26F2N4O4/c26-25(27)35-21-9-5-4-8-19(21)24(34)30-16-14-29(15-17-30)22(32)10-11-23(33)31-13-12-20(28-31)18-6-2-1-3-7-18/h1-9,25H,10-17H2
InChIKeyRAOJURNSLXGPGI-UHFFFAOYSA-N
MW484.50 g/mol
LogP2.99
Rot. Bonds7

About 1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione

1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione (PubChem CID 55547857) has the molecular formula C25H26F2N4O4 and a molecular weight of 484.50 g/mol. Its IUPAC name is 1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
PubChem CID55547857
Molecular FormulaC25H26F2N4O4
Molecular Weight484.50 g/mol
Exact Mass484.19
IUPAC Name1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(c2ccccc2)=N1)N1CCN(C(=O)c2ccccc2OC(F)F)CC1
InChIInChI=1S/C25H26F2N4O4/c26-25(27)35-21-9-5-4-8-19(21)24(34)30-16-14-29(15-17-30)22(32)10-11-23(33)31-13-12-20(28-31)18-6-2-1-3-7-18/h1-9,25H,10-17H2
InChIKeyRAOJURNSLXGPGI-UHFFFAOYSA-N
XLogP2.99
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]butan-1-one
CID 119278804
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 112836774
[2-(difluoromethoxy)phenyl]-[4-(2-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
CID 55706631
1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione
CID 31421196
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
CID 55548555
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 55548613
1-(4-benzoylpiperidin-1-yl)-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 18143350
2-cyclohexyl-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]ethanone
CID 134001998
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione
CID 55547976
1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 55717934
(4-aminophenyl)-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methanone;hydrochloride
CID 119703716
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]propan-1-one
CID 46462115

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione?
The IUPAC name of 1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione (CID 55547857) is 1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione is O=C(CCC(=O)N1CCC(c2ccccc2)=N1)N1CCN(C(=O)c2ccccc2OC(F)F)CC1.
What is the InChIKey of 1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione?
The InChIKey is RAOJURNSLXGPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O4/c26-25(27)35-21-9-5-4-8-19(21)24(34)30-16-14-29(15-17-30)22(32)10-11-23(33)31-13-12-20(28-31)18-6-2-1-3-7-18/h1-9,25H,10-17H2.
What are the key properties of 1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione?
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione has a molecular weight of 484.50 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione is sourced from PubChem (CID 55547857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).