6-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)phenalene-1,3-dione

C28H20N2O2 — CID 20685192

IUPAC6-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)phenalene-1,3-dione
SMILESO=C1CC(=O)c2ccc(C3=NN(c4ccccc4)C(c4ccccc4)C3)c3cccc1c23
InChIInChI=1S/C28H20N2O2/c31-26-17-27(32)23-15-14-20(21-12-7-13-22(26)28(21)23)24-16-25(18-8-3-1-4-9-18)30(29-24)19-10-5-2-6-11-19/h1-15,25H,16-17H2
InChIKeySMFFKGHWSAOCFQ-UHFFFAOYSA-N
MW416.48 g/mol
LogP5.96
Rot. Bonds3

About 6-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)phenalene-1,3-dione

6-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)phenalene-1,3-dione (PubChem CID 20685192) has the molecular formula C28H20N2O2 and a molecular weight of 416.48 g/mol. Its IUPAC name is 6-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)phenalene-1,3-dione.

Molecular Properties

Compound Name6-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)phenalene-1,3-dione
PubChem CID20685192
Molecular FormulaC28H20N2O2
Molecular Weight416.48 g/mol
Exact Mass416.15
IUPAC Name6-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)phenalene-1,3-dione
SMILESO=C1CC(=O)c2ccc(C3=NN(c4ccccc4)C(c4ccccc4)C3)c3cccc1c23
InChIInChI=1S/C28H20N2O2/c31-26-17-27(32)23-15-14-20(21-12-7-13-22(26)28(21)23)24-16-25(18-8-3-1-4-9-18)30(29-24)19-10-5-2-6-11-19/h1-15,25H,16-17H2
InChIKeySMFFKGHWSAOCFQ-UHFFFAOYSA-N
XLogP5.96
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenol
CID 135772224
15-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
CID 27153965
(3S)-5-(2-fluorophenyl)-2,3-diphenyl-3,4-dihydropyrazole
CID 101464946
1-(5-naphthalen-1-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 53317051
5-(2,6-dichlorophenyl)-2,3-diphenyl-3,4-dihydropyrazole
CID 170722101
N,N-dimethyl-4-[5-(2-methylphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]aniline
CID 11405575
(3R)-2-(4-bromophenyl)-3,5-diphenyl-3,4-dihydropyrazole
CID 7071800
4-chloro-2-[(3R)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenol
CID 135591660
4-[5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzaldehyde
CID 3756212
[4-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenyl] acetate
CID 7065243
(3R)-5-methyl-2,3-diphenyl-3,4-dihydropyrazole
CID 684236
(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-amine
CID 92982843

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)phenalene-1,3-dione?
The IUPAC name of 6-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)phenalene-1,3-dione (CID 20685192) is 6-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)phenalene-1,3-dione.
What is the SMILES notation for 6-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)phenalene-1,3-dione?
The canonical SMILES for 6-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)phenalene-1,3-dione is O=C1CC(=O)c2ccc(C3=NN(c4ccccc4)C(c4ccccc4)C3)c3cccc1c23.
What is the InChIKey of 6-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)phenalene-1,3-dione?
The InChIKey is SMFFKGHWSAOCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O2/c31-26-17-27(32)23-15-14-20(21-12-7-13-22(26)28(21)23)24-16-25(18-8-3-1-4-9-18)30(29-24)19-10-5-2-6-11-19/h1-15,25H,16-17H2.
What are the key properties of 6-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)phenalene-1,3-dione?
6-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)phenalene-1,3-dione has a molecular weight of 416.48 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)phenalene-1,3-dione is sourced from PubChem (CID 20685192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).