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

C20H18N4O3 — CID 43855187

IUPAC4-(3-nitrophenyl)-3-phenyl-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCN1C(=O)c2[nH]nc(-c3ccccc3)c2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N4O3/c1-2-11-23-19(14-9-6-10-15(12-14)24(26)27)16-17(13-7-4-3-5-8-13)21-22-18(16)20(23)25/h3-10,12,19H,2,11H2,1H3,(H,21,22)
InChIKeyCVDPZDYEGAEYKV-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.94
Rot. Bonds5

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

4-(3-nitrophenyl)-3-phenyl-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43855187) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-3-phenyl-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(3-nitrophenyl)-3-phenyl-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43855187
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name4-(3-nitrophenyl)-3-phenyl-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCN1C(=O)c2[nH]nc(-c3ccccc3)c2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N4O3/c1-2-11-23-19(14-9-6-10-15(12-14)24(26)27)16-17(13-7-4-3-5-8-13)21-22-18(16)20(23)25/h3-10,12,19H,2,11H2,1H3,(H,21,22)
InChIKeyCVDPZDYEGAEYKV-UHFFFAOYSA-N
XLogP3.94
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.94
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 4-(3-nitrophenyl)-3-phenyl-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(3-nitrophenyl)-3-phenyl-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43855187) is 4-(3-nitrophenyl)-3-phenyl-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(3-nitrophenyl)-3-phenyl-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(3-nitrophenyl)-3-phenyl-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCN1C(=O)c2[nH]nc(-c3ccccc3)c2C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-nitrophenyl)-3-phenyl-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is CVDPZDYEGAEYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-2-11-23-19(14-9-6-10-15(12-14)24(26)27)16-17(13-7-4-3-5-8-13)21-22-18(16)20(23)25/h3-10,12,19H,2,11H2,1H3,(H,21,22).
What are the key properties of 4-(3-nitrophenyl)-3-phenyl-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(3-nitrophenyl)-3-phenyl-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 362.39 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)-3-phenyl-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43855187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).