5-(2-decanoyl-3-phenyl-3,4-dihydropyrazol-5-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

C25H34N4O4 — CID 163255475

IUPAC5-(2-decanoyl-3-phenyl-3,4-dihydropyrazol-5-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCCCCCCCCCC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)CC1c1ccccc1
InChIInChI=1S/C25H34N4O4/c1-4-5-6-7-8-9-13-16-21(30)29-20(18-14-11-10-12-15-18)17-19(26-29)22-23(31)27(2)25(33)28(3)24(22)32/h10-12,14-15,20,31H,4-9,13,16-17H2,1-3H3
InChIKeyCASQCGBOLYFGPW-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.61
Rot. Bonds10

About 5-(2-decanoyl-3-phenyl-3,4-dihydropyrazol-5-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

5-(2-decanoyl-3-phenyl-3,4-dihydropyrazol-5-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 163255475) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is 5-(2-decanoyl-3-phenyl-3,4-dihydropyrazol-5-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2-decanoyl-3-phenyl-3,4-dihydropyrazol-5-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
PubChem CID163255475
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Name5-(2-decanoyl-3-phenyl-3,4-dihydropyrazol-5-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCCCCCCCCCC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)CC1c1ccccc1
InChIInChI=1S/C25H34N4O4/c1-4-5-6-7-8-9-13-16-21(30)29-20(18-14-11-10-12-15-18)17-19(26-29)22-23(31)27(2)25(33)28(3)24(22)32/h10-12,14-15,20,31H,4-9,13,16-17H2,1-3H3
InChIKeyCASQCGBOLYFGPW-UHFFFAOYSA-N
XLogP3.61
TPSA96.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-decanoyl-3-phenyl-3,4-dihydropyrazol-5-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-(2-decanoyl-3-phenyl-3,4-dihydropyrazol-5-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (CID 163255475) is 5-(2-decanoyl-3-phenyl-3,4-dihydropyrazol-5-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-(2-decanoyl-3-phenyl-3,4-dihydropyrazol-5-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-(2-decanoyl-3-phenyl-3,4-dihydropyrazol-5-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is CCCCCCCCCC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)CC1c1ccccc1.
What is the InChIKey of 5-(2-decanoyl-3-phenyl-3,4-dihydropyrazol-5-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is CASQCGBOLYFGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-4-5-6-7-8-9-13-16-21(30)29-20(18-14-11-10-12-15-18)17-19(26-29)22-23(31)27(2)25(33)28(3)24(22)32/h10-12,14-15,20,31H,4-9,13,16-17H2,1-3H3.
What are the key properties of 5-(2-decanoyl-3-phenyl-3,4-dihydropyrazol-5-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
5-(2-decanoyl-3-phenyl-3,4-dihydropyrazol-5-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 454.57 g/mol, XLogP of 3.61, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-decanoyl-3-phenyl-3,4-dihydropyrazol-5-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 163255475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).