4-(3-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one

C17H12N4O3 — CID 4068850

IUPAC4-(3-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1NC(c2cccc([N+](=O)[O-])c2)c2c(-c3ccccc3)n[nH]c21
InChIInChI=1S/C17H12N4O3/c22-17-16-13(15(19-20-16)10-5-2-1-3-6-10)14(18-17)11-7-4-8-12(9-11)21(23)24/h1-9,14H,(H,18,22)(H,19,20)
InChIKeyAGKZDEALHMBKRX-UHFFFAOYSA-N
MW320.31 g/mol
LogP2.82
Rot. Bonds3

About 4-(3-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one

4-(3-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 4068850) has the molecular formula C17H12N4O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(3-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
PubChem CID4068850
Molecular FormulaC17H12N4O3
Molecular Weight320.31 g/mol
Exact Mass320.09
IUPAC Name4-(3-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1NC(c2cccc([N+](=O)[O-])c2)c2c(-c3ccccc3)n[nH]c21
InChIInChI=1S/C17H12N4O3/c22-17-16-13(15(19-20-16)10-5-2-1-3-6-10)14(18-17)11-7-4-8-12(9-11)21(23)24/h1-9,14H,(H,18,22)(H,19,20)
InChIKeyAGKZDEALHMBKRX-UHFFFAOYSA-N
XLogP2.82
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(4-methylphenyl)-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 46253326
3-(3-methoxyphenyl)-4-phenyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 19616411
4-(3-nitrophenyl)-3-phenyl-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855187
4-(3-bromophenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 4874495
5-(furan-2-ylmethyl)-4-(3-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855177
3-(4-chlorophenyl)-5-cyclohexyl-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857329
3-(4-methylphenyl)-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856270
5-cyclopentyl-4-(4-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855167
(4R)-4-(4-hydroxy-3-methoxyphenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 1489900
(4S)-3-(4-nitrophenyl)-4,5-diphenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 40506782
1-[(4S)-4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 11930657
(4S)-4-(4-fluorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 7306255

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(3-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one (CID 4068850) is 4-(3-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(3-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(3-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one is O=C1NC(c2cccc([N+](=O)[O-])c2)c2c(-c3ccccc3)n[nH]c21.
What is the InChIKey of 4-(3-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is AGKZDEALHMBKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O3/c22-17-16-13(15(19-20-16)10-5-2-1-3-6-10)14(18-17)11-7-4-8-12(9-11)21(23)24/h1-9,14H,(H,18,22)(H,19,20).
What are the key properties of 4-(3-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one?
4-(3-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 320.31 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 4068850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).