6-acetyl-3,3-dimethyl-5-(4-nitrophenyl)-2,5-dihydropyrazolo[1,2-a]pyrazol-1-one

C16H17N3O4 — CID 132514331

IUPAC6-acetyl-3,3-dimethyl-5-(4-nitrophenyl)-2,5-dihydropyrazolo[1,2-a]pyrazol-1-one
SMILESCC(=O)C1=CN2C(=O)CC(C)(C)N2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O4/c1-10(20)13-9-17-14(21)8-16(2,3)18(17)15(13)11-4-6-12(7-5-11)19(22)23/h4-7,9,15H,8H2,1-3H3
InChIKeySHFAVBAWUUIZPF-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.35
Rot. Bonds3

About 6-acetyl-3,3-dimethyl-5-(4-nitrophenyl)-2,5-dihydropyrazolo[1,2-a]pyrazol-1-one

6-acetyl-3,3-dimethyl-5-(4-nitrophenyl)-2,5-dihydropyrazolo[1,2-a]pyrazol-1-one (PubChem CID 132514331) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 6-acetyl-3,3-dimethyl-5-(4-nitrophenyl)-2,5-dihydropyrazolo[1,2-a]pyrazol-1-one.

Molecular Properties

Compound Name6-acetyl-3,3-dimethyl-5-(4-nitrophenyl)-2,5-dihydropyrazolo[1,2-a]pyrazol-1-one
PubChem CID132514331
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name6-acetyl-3,3-dimethyl-5-(4-nitrophenyl)-2,5-dihydropyrazolo[1,2-a]pyrazol-1-one
SMILESCC(=O)C1=CN2C(=O)CC(C)(C)N2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O4/c1-10(20)13-9-17-14(21)8-16(2,3)18(17)15(13)11-4-6-12(7-5-11)19(22)23/h4-7,9,15H,8H2,1-3H3
InChIKeySHFAVBAWUUIZPF-UHFFFAOYSA-N
XLogP2.35
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-acetyl-3,3-dimethyl-5-(4-nitrophenyl)-2,5-dihydropyrazolo[1,2-a]pyrazol-1-one 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

dimethyl 3,3-dimethyl-5-(4-nitrophenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
CID 15505761
(2S)-3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 1112584
(2R)-3-acetyl-1-(2-bromoethyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 1423095
(2S)-3-acetyl-1-butyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 7395129
1-[(2S)-2-(4-nitrophenyl)-1,3-oxazolidin-3-yl]ethanone
CID 743174
2,3,5,5-tetramethyl-6-(4-nitrophenyl)cyclohex-2-en-1-one
CID 54572172
(2R)-3-acetyl-1-hexyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 6998255
1-[(1S,2S,6S)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone
CID 7330162
(2R)-3-acetyl-4-hydroxy-2-(4-nitrophenyl)-1-pyridin-2-yl-2H-pyrrol-5-one
CID 786176
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyran-2-one
CID 141454273
(2S)-3-acetyl-4-hydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 879853

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3,3-dimethyl-5-(4-nitrophenyl)-2,5-dihydropyrazolo[1,2-a]pyrazol-1-one?
The IUPAC name of 6-acetyl-3,3-dimethyl-5-(4-nitrophenyl)-2,5-dihydropyrazolo[1,2-a]pyrazol-1-one (CID 132514331) is 6-acetyl-3,3-dimethyl-5-(4-nitrophenyl)-2,5-dihydropyrazolo[1,2-a]pyrazol-1-one.
What is the SMILES notation for 6-acetyl-3,3-dimethyl-5-(4-nitrophenyl)-2,5-dihydropyrazolo[1,2-a]pyrazol-1-one?
The canonical SMILES for 6-acetyl-3,3-dimethyl-5-(4-nitrophenyl)-2,5-dihydropyrazolo[1,2-a]pyrazol-1-one is CC(=O)C1=CN2C(=O)CC(C)(C)N2C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-acetyl-3,3-dimethyl-5-(4-nitrophenyl)-2,5-dihydropyrazolo[1,2-a]pyrazol-1-one?
The InChIKey is SHFAVBAWUUIZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-10(20)13-9-17-14(21)8-16(2,3)18(17)15(13)11-4-6-12(7-5-11)19(22)23/h4-7,9,15H,8H2,1-3H3.
What are the key properties of 6-acetyl-3,3-dimethyl-5-(4-nitrophenyl)-2,5-dihydropyrazolo[1,2-a]pyrazol-1-one?
6-acetyl-3,3-dimethyl-5-(4-nitrophenyl)-2,5-dihydropyrazolo[1,2-a]pyrazol-1-one has a molecular weight of 315.33 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3,3-dimethyl-5-(4-nitrophenyl)-2,5-dihydropyrazolo[1,2-a]pyrazol-1-one is sourced from PubChem (CID 132514331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).