N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-nitrophenyl)acetamide

C25H22N8O4 — CID 136604503

IUPACN-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-nitrophenyl)acetamide
SMILESCc1cc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)n(-c2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)[nH]2)n1
InChIInChI=1S/C25H22N8O4/c1-14-4-7-19(10-15(14)2)31-23-20(13-26-31)24(35)29-25(28-23)32-21(11-16(3)30-32)27-22(34)12-17-5-8-18(9-6-17)33(36)37/h4-11,13H,12H2,1-3H3,(H,27,34)(H,28,29,35)
InChIKeyOIGSWMHNEANYHC-UHFFFAOYSA-N
MW498.50 g/mol
LogP3.31
Rot. Bonds6

About N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-nitrophenyl)acetamide

N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-nitrophenyl)acetamide (PubChem CID 136604503) has the molecular formula C25H22N8O4 and a molecular weight of 498.50 g/mol. Its IUPAC name is N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-nitrophenyl)acetamide
PubChem CID136604503
Molecular FormulaC25H22N8O4
Molecular Weight498.50 g/mol
Exact Mass498.18
IUPAC NameN-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-nitrophenyl)acetamide
SMILESCc1cc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)n(-c2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)[nH]2)n1
InChIInChI=1S/C25H22N8O4/c1-14-4-7-19(10-15(14)2)31-23-20(13-26-31)24(35)29-25(28-23)32-21(11-16(3)30-32)27-22(34)12-17-5-8-18(9-6-17)33(36)37/h4-11,13H,12H2,1-3H3,(H,27,34)(H,28,29,35)
InChIKeyOIGSWMHNEANYHC-UHFFFAOYSA-N
XLogP3.31
TPSA153.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 53.31
H-Bond Donors ≤ 52
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

ethyl N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamate
CID 136604539
N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-ethylbutanamide
CID 136604443
N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethylbenzamide
CID 136604453
2-(3,4-dimethoxyphenyl)-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]acetamide
CID 136604286
2-(4-ethoxyphenyl)-N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide
CID 136603930
1-(4-chlorophenyl)-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]cyclopentane-1-carboxamide
CID 136604510
methyl 2-[[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamoyl]benzoate
CID 136604540
N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 135881032
N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]butanamide
CID 136604093
N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide
CID 136604098
N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 136604527
(Z)-3-(3,4-dimethoxyphenyl)-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]prop-2-enamide
CID 136604489

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-nitrophenyl)acetamide (CID 136604503) is N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-nitrophenyl)acetamide is Cc1cc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)n(-c2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)[nH]2)n1.
What is the InChIKey of N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-nitrophenyl)acetamide?
The InChIKey is OIGSWMHNEANYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8O4/c1-14-4-7-19(10-15(14)2)31-23-20(13-26-31)24(35)29-25(28-23)32-21(11-16(3)30-32)27-22(34)12-17-5-8-18(9-6-17)33(36)37/h4-11,13H,12H2,1-3H3,(H,27,34)(H,28,29,35).
What are the key properties of N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-nitrophenyl)acetamide?
N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-nitrophenyl)acetamide has a molecular weight of 498.50 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 136604503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).