N-[5-methyl-2-(1-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-(4-nitrophenyl)acetamide

C18H22N8O4 — CID 75119310

IUPACN-[5-methyl-2-(1-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-(4-nitrophenyl)acetamide
SMILESCc1cc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)n(C2NC(=O)C3CNN(C)C3N2)n1
InChIInChI=1S/C18H22N8O4/c1-10-7-14(20-15(27)8-11-3-5-12(6-4-11)26(29)30)25(23-10)18-21-16-13(17(28)22-18)9-19-24(16)2/h3-7,13,16,18-19,21H,8-9H2,1-2H3,(H,20,27)(H,22,28)
InChIKeyPRDIDDWNQPNWAS-UHFFFAOYSA-N
MW414.43 g/mol
LogP-0.15
Rot. Bonds5

About N-[5-methyl-2-(1-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-(4-nitrophenyl)acetamide

N-[5-methyl-2-(1-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-(4-nitrophenyl)acetamide (PubChem CID 75119310) has the molecular formula C18H22N8O4 and a molecular weight of 414.43 g/mol. Its IUPAC name is N-[5-methyl-2-(1-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[5-methyl-2-(1-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-(4-nitrophenyl)acetamide
PubChem CID75119310
Molecular FormulaC18H22N8O4
Molecular Weight414.43 g/mol
Exact Mass414.18
IUPAC NameN-[5-methyl-2-(1-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-(4-nitrophenyl)acetamide
SMILESCc1cc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)n(C2NC(=O)C3CNN(C)C3N2)n1
InChIInChI=1S/C18H22N8O4/c1-10-7-14(20-15(27)8-11-3-5-12(6-4-11)26(29)30)25(23-10)18-21-16-13(17(28)22-18)9-19-24(16)2/h3-7,13,16,18-19,21H,8-9H2,1-2H3,(H,20,27)(H,22,28)
InChIKeyPRDIDDWNQPNWAS-UHFFFAOYSA-N
XLogP-0.15
TPSA146.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
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'}

Analyze N-[5-methyl-2-(1-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-(4-nitrophenyl)acetamide with MolForge

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Related Compounds

N-[5-methyl-2-(1-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-(3-methylphenyl)acetamide
CID 75119311
N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-thiophen-2-ylacetamide
CID 74776650
N-[5-methyl-2-[1-(4-methylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrazol-3-yl]cyclopentanecarboxamide
CID 74526023
N-[5-methyl-2-(4-oxo-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]cyclopentanecarboxamide
CID 74415522
N-[2-[1-(4-fluorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]cyclopentanecarboxamide
CID 74415562
N-[5-methyl-2-[1-(4-methylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-phenoxyacetamide
CID 74526032
N-[5-methyl-2-(4-oxo-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-naphthalen-2-yloxyacetamide
CID 74415534
N-[2-[1-(4-chlorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-propylpentanamide
CID 74536241
N-[2-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]-2-(3-methylphenyl)acetamide
CID 78715686
N-[5-methyl-2-(4-oxo-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-4-oxochromene-2-carboxamide
CID 74532567
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 55520312
N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]-2-(4-nitrophenyl)acetamide
CID 121119206

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-(1-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-[5-methyl-2-(1-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-(4-nitrophenyl)acetamide (CID 75119310) is N-[5-methyl-2-(1-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-[5-methyl-2-(1-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-[5-methyl-2-(1-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-(4-nitrophenyl)acetamide is Cc1cc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)n(C2NC(=O)C3CNN(C)C3N2)n1.
What is the InChIKey of N-[5-methyl-2-(1-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-(4-nitrophenyl)acetamide?
The InChIKey is PRDIDDWNQPNWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O4/c1-10-7-14(20-15(27)8-11-3-5-12(6-4-11)26(29)30)25(23-10)18-21-16-13(17(28)22-18)9-19-24(16)2/h3-7,13,16,18-19,21H,8-9H2,1-2H3,(H,20,27)(H,22,28).
What are the key properties of N-[5-methyl-2-(1-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-(4-nitrophenyl)acetamide?
N-[5-methyl-2-(1-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-(4-nitrophenyl)acetamide has a molecular weight of 414.43 g/mol, XLogP of -0.15, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-2-(1-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 75119310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).