3-methyl-1-(4-methylphenyl)-N-(4-nitrophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-b]pyridine-5-carboxamide

C21H23N5O4 — CID 73452077

IUPAC3-methyl-1-(4-methylphenyl)-N-(4-nitrophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1ccc(N2NC(C)C3C(=O)C(C(=O)Nc4ccc([N+](=O)[O-])cc4)CNC32)cc1
InChIInChI=1S/C21H23N5O4/c1-12-3-7-15(8-4-12)25-20-18(13(2)24-25)19(27)17(11-22-20)21(28)23-14-5-9-16(10-6-14)26(29)30/h3-10,13,17-18,20,22,24H,11H2,1-2H3,(H,23,28)
InChIKeyVAJLWTBPFAQFJS-UHFFFAOYSA-N
MW409.45 g/mol
LogP1.99
Rot. Bonds4

About 3-methyl-1-(4-methylphenyl)-N-(4-nitrophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-b]pyridine-5-carboxamide

3-methyl-1-(4-methylphenyl)-N-(4-nitrophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 73452077) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 3-methyl-1-(4-methylphenyl)-N-(4-nitrophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-methyl-1-(4-methylphenyl)-N-(4-nitrophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID73452077
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name3-methyl-1-(4-methylphenyl)-N-(4-nitrophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1ccc(N2NC(C)C3C(=O)C(C(=O)Nc4ccc([N+](=O)[O-])cc4)CNC32)cc1
InChIInChI=1S/C21H23N5O4/c1-12-3-7-15(8-4-12)25-20-18(13(2)24-25)19(27)17(11-22-20)21(28)23-14-5-9-16(10-6-14)26(29)30/h3-10,13,17-18,20,22,24H,11H2,1-2H3,(H,23,28)
InChIKeyVAJLWTBPFAQFJS-UHFFFAOYSA-N
XLogP1.99
TPSA116.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-methyl-1-(4-methylphenyl)-N-(4-nitrophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-b]pyridine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dimethylphenyl)-N-(4-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 78450804
(5R)-5-methyl-N-(4-nitrophenyl)pyrrolidine-3-carboxamide
CID 143474550
N-(4-fluoro-3-nitrophenyl)-1-(4-methylphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 78450781
(2R,4R)-4-hydroxy-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 93044428
(3S)-1-(4-chlorophenyl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 7160854
(4S,5R)-5-methyl-N-(4-nitrophenyl)-1,3-oxazolidine-4-carboxamide
CID 90476331
N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 55363585
(3R)-N-(4-methyl-3-nitrophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39753290
(3S)-N-(4-methyl-3-nitrophenyl)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056099
4-methyl-N-(4-nitrophenyl)piperidine-2-carboxamide
CID 114422736
N-(4-methylphenyl)-2-[3-(4-nitrophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]acetamide
CID 53345714
1-acetyl-N-(4-nitrophenyl)azetidine-3-carboxamide
CID 90511424

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylphenyl)-N-(4-nitrophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 3-methyl-1-(4-methylphenyl)-N-(4-nitrophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-b]pyridine-5-carboxamide (CID 73452077) is 3-methyl-1-(4-methylphenyl)-N-(4-nitrophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 3-methyl-1-(4-methylphenyl)-N-(4-nitrophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 3-methyl-1-(4-methylphenyl)-N-(4-nitrophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1ccc(N2NC(C)C3C(=O)C(C(=O)Nc4ccc([N+](=O)[O-])cc4)CNC32)cc1.
What is the InChIKey of 3-methyl-1-(4-methylphenyl)-N-(4-nitrophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is VAJLWTBPFAQFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-12-3-7-15(8-4-12)25-20-18(13(2)24-25)19(27)17(11-22-20)21(28)23-14-5-9-16(10-6-14)26(29)30/h3-10,13,17-18,20,22,24H,11H2,1-2H3,(H,23,28).
What are the key properties of 3-methyl-1-(4-methylphenyl)-N-(4-nitrophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-b]pyridine-5-carboxamide?
3-methyl-1-(4-methylphenyl)-N-(4-nitrophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 409.45 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylphenyl)-N-(4-nitrophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 73452077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).