5-[2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

C23H26N4O4 — CID 135652386

IUPAC5-[2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(O)c(C2=NN(C3=CC(=O)CC(C)(C)C3)C(c3ccccc3)C2)c(=O)n(C)c1=O
InChIInChI=1S/C23H26N4O4/c1-23(2)12-15(10-16(28)13-23)27-18(14-8-6-5-7-9-14)11-17(24-27)19-20(29)25(3)22(31)26(4)21(19)30/h5-10,18,29H,11-13H2,1-4H3
InChIKeyZATXABCFXOEMPZ-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.21
Rot. Bonds3

About 5-[2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

5-[2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 135652386) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 5-[2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
PubChem CID135652386
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name5-[2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(O)c(C2=NN(C3=CC(=O)CC(C)(C)C3)C(c3ccccc3)C2)c(=O)n(C)c1=O
InChIInChI=1S/C23H26N4O4/c1-23(2)12-15(10-16(28)13-23)27-18(14-8-6-5-7-9-14)11-17(24-27)19-20(29)25(3)22(31)26(4)21(19)30/h5-10,18,29H,11-13H2,1-4H3
InChIKeyZATXABCFXOEMPZ-UHFFFAOYSA-N
XLogP2.21
TPSA96.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione with MolForge

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Related Compounds

6-hydroxy-5-[(3S)-3-(4-methoxyphenyl)-2-methyl-3,4-dihydropyrazol-5-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 136917266
3-[(3S)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one
CID 135768068
5-[(3S)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 136830487
5-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 135970096
2-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenol
CID 135772224
5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 136830684
4-[5-(4-hydroxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol
CID 166624752
5-(2,6-dichlorophenyl)-2,3-diphenyl-3,4-dihydropyrazole
CID 170722101
3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one
CID 135768084
(3R)-5-methyl-2,3-diphenyl-3,4-dihydropyrazole
CID 684236
5-[(3S)-2-acetyl-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 136830407
6-hydroxy-1,3-dimethyl-5-(5-naphthalen-2-yl-4,5-dihydro-1H-pyrazol-3-yl)pyrimidine-2,4-dione
CID 167015543

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (CID 135652386) is 5-[2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is Cn1c(O)c(C2=NN(C3=CC(=O)CC(C)(C)C3)C(c3ccccc3)C2)c(=O)n(C)c1=O.
What is the InChIKey of 5-[2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is ZATXABCFXOEMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-23(2)12-15(10-16(28)13-23)27-18(14-8-6-5-7-9-14)11-17(24-27)19-20(29)25(3)22(31)26(4)21(19)30/h5-10,18,29H,11-13H2,1-4H3.
What are the key properties of 5-[2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
5-[2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 422.49 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 135652386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).