5-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

C17H17N5O6 — CID 135970096

IUPAC5-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17N5O6/c1-9(23)21-13(10-4-6-11(7-5-10)22(27)28)8-12(18-21)14-15(24)19(2)17(26)20(3)16(14)25/h4-7,13,24H,8H2,1-3H3
InChIKeyWMZMCLXVCYKTPK-UHFFFAOYSA-N
MW387.35 g/mol
LogP0.40
Rot. Bonds3

About 5-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

5-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 135970096) has the molecular formula C17H17N5O6 and a molecular weight of 387.35 g/mol. Its IUPAC name is 5-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
PubChem CID135970096
Molecular FormulaC17H17N5O6
Molecular Weight387.35 g/mol
Exact Mass387.12
IUPAC Name5-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17N5O6/c1-9(23)21-13(10-4-6-11(7-5-10)22(27)28)8-12(18-21)14-15(24)19(2)17(26)20(3)16(14)25/h4-7,13,24H,8H2,1-3H3
InChIKeyWMZMCLXVCYKTPK-UHFFFAOYSA-N
XLogP0.40
TPSA140.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(3S)-2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 136830595
5-[(3S)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 136830487
5-[(3S)-2-acetyl-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 136830407
1-[5-(furan-2-yl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 15716865
6-hydroxy-1,3-dimethyl-5-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 135969926
5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 136830684
1-[(3R)-5-(3-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 96543189
5-[2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 135896659
6-hydroxy-5-[(3S)-3-(4-methoxyphenyl)-2-methyl-3,4-dihydropyrazol-5-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 136917266
5-[(3S)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 136743218
5-[(3R)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 136805038
1-[(3S)-5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 704630

Frequently Asked Questions

What is the IUPAC name of 5-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (CID 135970096) is 5-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is CC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)CC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is WMZMCLXVCYKTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O6/c1-9(23)21-13(10-4-6-11(7-5-10)22(27)28)8-12(18-21)14-15(24)19(2)17(26)20(3)16(14)25/h4-7,13,24H,8H2,1-3H3.
What are the key properties of 5-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
5-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 387.35 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 135970096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).