5-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-1-(2-ethylphenyl)-6-hydroxypyrimidine-2,4-dione

C24H22N6O5 — CID 137070328

IUPAC5-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-1-(2-ethylphenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCCc1ccccc1-n1c(O)c(/C=N/c2c(C)nn(-c3ccc([N+](=O)[O-])cc3)c2C)c(=O)[nH]c1=O
InChIInChI=1S/C24H22N6O5/c1-4-16-7-5-6-8-20(16)28-23(32)19(22(31)26-24(28)33)13-25-21-14(2)27-29(15(21)3)17-9-11-18(12-10-17)30(34)35/h5-13,32H,4H2,1-3H3,(H,26,31,33)/b25-13+
InChIKeyRBYYADOWZQENJQ-DHRITJCHSA-N
MW474.48 g/mol
LogP3.26
Rot. Bonds6

About 5-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-1-(2-ethylphenyl)-6-hydroxypyrimidine-2,4-dione

5-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-1-(2-ethylphenyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 137070328) has the molecular formula C24H22N6O5 and a molecular weight of 474.48 g/mol. Its IUPAC name is 5-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-1-(2-ethylphenyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-1-(2-ethylphenyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID137070328
Molecular FormulaC24H22N6O5
Molecular Weight474.48 g/mol
Exact Mass474.17
IUPAC Name5-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-1-(2-ethylphenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCCc1ccccc1-n1c(O)c(/C=N/c2c(C)nn(-c3ccc([N+](=O)[O-])cc3)c2C)c(=O)[nH]c1=O
InChIInChI=1S/C24H22N6O5/c1-4-16-7-5-6-8-20(16)28-23(32)19(22(31)26-24(28)33)13-25-21-14(2)27-29(15(21)3)17-9-11-18(12-10-17)30(34)35/h5-13,32H,4H2,1-3H3,(H,26,31,33)/b25-13+
InChIKeyRBYYADOWZQENJQ-DHRITJCHSA-N
XLogP3.26
TPSA148.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-1-(2-ethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-1-(2-ethylphenyl)-6-hydroxypyrimidine-2,4-dione (CID 137070328) is 5-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-1-(2-ethylphenyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-1-(2-ethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-1-(2-ethylphenyl)-6-hydroxypyrimidine-2,4-dione is CCc1ccccc1-n1c(O)c(/C=N/c2c(C)nn(-c3ccc([N+](=O)[O-])cc3)c2C)c(=O)[nH]c1=O.
What is the InChIKey of 5-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-1-(2-ethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is RBYYADOWZQENJQ-DHRITJCHSA-N. The full InChI is InChI=1S/C24H22N6O5/c1-4-16-7-5-6-8-20(16)28-23(32)19(22(31)26-24(28)33)13-25-21-14(2)27-29(15(21)3)17-9-11-18(12-10-17)30(34)35/h5-13,32H,4H2,1-3H3,(H,26,31,33)/b25-13+.
What are the key properties of 5-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-1-(2-ethylphenyl)-6-hydroxypyrimidine-2,4-dione?
5-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-1-(2-ethylphenyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 474.48 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-1-(2-ethylphenyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 137070328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).