5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione

C23H21ClN4O4 — CID 135970195

IUPAC5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCC(=O)N1N=C(c2c(O)n(-c3cc(C)cc(C)c3)c(=O)[nH]c2=O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN4O4/c1-12-8-13(2)10-17(9-12)27-22(31)20(21(30)25-23(27)32)18-11-19(28(26-18)14(3)29)15-4-6-16(24)7-5-15/h4-10,19,31H,11H2,1-3H3,(H,25,30,32)
InChIKeyVQPOEVINNRUFSA-UHFFFAOYSA-N
MW452.90 g/mol
LogP3.20
Rot. Bonds3

About 5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione

5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 135970195) has the molecular formula C23H21ClN4O4 and a molecular weight of 452.90 g/mol. Its IUPAC name is 5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID135970195
Molecular FormulaC23H21ClN4O4
Molecular Weight452.90 g/mol
Exact Mass452.13
IUPAC Name5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCC(=O)N1N=C(c2c(O)n(-c3cc(C)cc(C)c3)c(=O)[nH]c2=O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN4O4/c1-12-8-13(2)10-17(9-12)27-22(31)20(21(30)25-23(27)32)18-11-19(28(26-18)14(3)29)15-4-6-16(24)7-5-15/h4-10,19,31H,11H2,1-3H3,(H,25,30,32)
InChIKeyVQPOEVINNRUFSA-UHFFFAOYSA-N
XLogP3.20
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3S)-3-(4-chlorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 136804965
5-[(3S)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 136743218
5-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 135970210
5-[(3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 136830435
5-[(3S)-2-acetyl-3-(5-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 136830503
5-[(3R)-2-acetyl-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 136836291
5-[(3S)-2-acetyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 135915600
5-[(3R)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione
CID 136718262
5-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 136830434
5-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 135970204
5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 136804760
5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 135970209

Frequently Asked Questions

What is the IUPAC name of 5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione (CID 135970195) is 5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione is CC(=O)N1N=C(c2c(O)n(-c3cc(C)cc(C)c3)c(=O)[nH]c2=O)CC1c1ccc(Cl)cc1.
What is the InChIKey of 5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is VQPOEVINNRUFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4/c1-12-8-13(2)10-17(9-12)27-22(31)20(21(30)25-23(27)32)18-11-19(28(26-18)14(3)29)15-4-6-16(24)7-5-15/h4-10,19,31H,11H2,1-3H3,(H,25,30,32).
What are the key properties of 5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 452.90 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 135970195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).