2-(1-ethyl-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazol-3-yl)-1-(4-nitrophenyl)ethanone

C17H20N4O3 — CID 167584463

IUPAC2-(1-ethyl-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazol-3-yl)-1-(4-nitrophenyl)ethanone
SMILESCCn1nc(CC(=O)c2ccc([N+](=O)[O-])cc2)c2c1C(C)(C)NC2
InChIInChI=1S/C17H20N4O3/c1-4-20-16-13(10-18-17(16,2)3)14(19-20)9-15(22)11-5-7-12(8-6-11)21(23)24/h5-8,18H,4,9-10H2,1-3H3
InChIKeyHPIKLUHZRJQDEX-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.57
Rot. Bonds5

About 2-(1-ethyl-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazol-3-yl)-1-(4-nitrophenyl)ethanone

2-(1-ethyl-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazol-3-yl)-1-(4-nitrophenyl)ethanone (PubChem CID 167584463) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-(1-ethyl-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazol-3-yl)-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(1-ethyl-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazol-3-yl)-1-(4-nitrophenyl)ethanone
PubChem CID167584463
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name2-(1-ethyl-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazol-3-yl)-1-(4-nitrophenyl)ethanone
SMILESCCn1nc(CC(=O)c2ccc([N+](=O)[O-])cc2)c2c1C(C)(C)NC2
InChIInChI=1S/C17H20N4O3/c1-4-20-16-13(10-18-17(16,2)3)14(19-20)9-15(22)11-5-7-12(8-6-11)21(23)24/h5-8,18H,4,9-10H2,1-3H3
InChIKeyHPIKLUHZRJQDEX-UHFFFAOYSA-N
XLogP2.57
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[2-(4-methoxycarbonylphenyl)-2-oxoethyl]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-1-carboxylate
CID 167541219
6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylic acid
CID 175183349
1-ethyl-6,6-dimethyl-3-[(4-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid
CID 175232064
5,5-dimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]imidazolidine-2,4-dione
CID 60623134
1-(4-nitrophenyl)-2-pentylsulfanylethanone
CID 107752457
1-(4-fluorophenyl)-2-(4-nitrophenyl)ethanone
CID 23372647
2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone
CID 61077720
1-(4-nitrophenyl)-2-pyridin-4-ylethanone
CID 14291559
1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone
CID 159718467
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957
N-(1-ethyl-5-methylpyrazol-4-yl)-4-nitrobenzamide
CID 4865654
1-(4-nitrophenyl)-2-(4-propylpiperidin-1-yl)ethanone
CID 62206811

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazol-3-yl)-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-(1-ethyl-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazol-3-yl)-1-(4-nitrophenyl)ethanone (CID 167584463) is 2-(1-ethyl-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazol-3-yl)-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-(1-ethyl-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazol-3-yl)-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-(1-ethyl-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazol-3-yl)-1-(4-nitrophenyl)ethanone is CCn1nc(CC(=O)c2ccc([N+](=O)[O-])cc2)c2c1C(C)(C)NC2.
What is the InChIKey of 2-(1-ethyl-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazol-3-yl)-1-(4-nitrophenyl)ethanone?
The InChIKey is HPIKLUHZRJQDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-4-20-16-13(10-18-17(16,2)3)14(19-20)9-15(22)11-5-7-12(8-6-11)21(23)24/h5-8,18H,4,9-10H2,1-3H3.
What are the key properties of 2-(1-ethyl-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazol-3-yl)-1-(4-nitrophenyl)ethanone?
2-(1-ethyl-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazol-3-yl)-1-(4-nitrophenyl)ethanone has a molecular weight of 328.37 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazol-3-yl)-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 167584463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).