5-cyclopentyl-4-(4-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C22H20N4O3 — CID 43855167

IUPAC5-cyclopentyl-4-(4-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3)c2C(c2ccc([N+](=O)[O-])cc2)N1C1CCCC1
InChIInChI=1S/C22H20N4O3/c27-22-20-18(19(23-24-20)14-6-2-1-3-7-14)21(25(22)16-8-4-5-9-16)15-10-12-17(13-11-15)26(28)29/h1-3,6-7,10-13,16,21H,4-5,8-9H2,(H,23,24)
InChIKeyHAEUKANZEZCKHX-UHFFFAOYSA-N
MW388.43 g/mol
LogP4.47
Rot. Bonds4

About 5-cyclopentyl-4-(4-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-cyclopentyl-4-(4-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43855167) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 5-cyclopentyl-4-(4-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-cyclopentyl-4-(4-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43855167
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name5-cyclopentyl-4-(4-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3)c2C(c2ccc([N+](=O)[O-])cc2)N1C1CCCC1
InChIInChI=1S/C22H20N4O3/c27-22-20-18(19(23-24-20)14-6-2-1-3-7-14)21(25(22)16-8-4-5-9-16)15-10-12-17(13-11-15)26(28)29/h1-3,6-7,10-13,16,21H,4-5,8-9H2,(H,23,24)
InChIKeyHAEUKANZEZCKHX-UHFFFAOYSA-N
XLogP4.47
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.47
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-4-(4-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-cyclopentyl-4-(4-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43855167) is 5-cyclopentyl-4-(4-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-cyclopentyl-4-(4-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-cyclopentyl-4-(4-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is O=C1c2[nH]nc(-c3ccccc3)c2C(c2ccc([N+](=O)[O-])cc2)N1C1CCCC1.
What is the InChIKey of 5-cyclopentyl-4-(4-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is HAEUKANZEZCKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c27-22-20-18(19(23-24-20)14-6-2-1-3-7-14)21(25(22)16-8-4-5-9-16)15-10-12-17(13-11-15)26(28)29/h1-3,6-7,10-13,16,21H,4-5,8-9H2,(H,23,24).
What are the key properties of 5-cyclopentyl-4-(4-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-cyclopentyl-4-(4-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 388.43 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-4-(4-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43855167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).