5-(furan-2-ylmethyl)-4-(3-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C22H16N4O4 — CID 43855177

IUPAC5-(furan-2-ylmethyl)-4-(3-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3)c2C(c2cccc([N+](=O)[O-])c2)N1Cc1ccco1
InChIInChI=1S/C22H16N4O4/c27-22-20-18(19(23-24-20)14-6-2-1-3-7-14)21(25(22)13-17-10-5-11-30-17)15-8-4-9-16(12-15)26(28)29/h1-12,21H,13H2,(H,23,24)
InChIKeyBXFVQISEWSUELE-UHFFFAOYSA-N
MW400.39 g/mol
LogP4.32
Rot. Bonds5

About 5-(furan-2-ylmethyl)-4-(3-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-(furan-2-ylmethyl)-4-(3-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43855177) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is 5-(furan-2-ylmethyl)-4-(3-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-(furan-2-ylmethyl)-4-(3-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43855177
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC Name5-(furan-2-ylmethyl)-4-(3-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3)c2C(c2cccc([N+](=O)[O-])c2)N1Cc1ccco1
InChIInChI=1S/C22H16N4O4/c27-22-20-18(19(23-24-20)14-6-2-1-3-7-14)21(25(22)13-17-10-5-11-30-17)15-8-4-9-16(12-15)26(28)29/h1-12,21H,13H2,(H,23,24)
InChIKeyBXFVQISEWSUELE-UHFFFAOYSA-N
XLogP4.32
TPSA105.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 54.32
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-ylmethyl)-4-(3-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-(furan-2-ylmethyl)-4-(3-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43855177) is 5-(furan-2-ylmethyl)-4-(3-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-(furan-2-ylmethyl)-4-(3-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-(furan-2-ylmethyl)-4-(3-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is O=C1c2[nH]nc(-c3ccccc3)c2C(c2cccc([N+](=O)[O-])c2)N1Cc1ccco1.
What is the InChIKey of 5-(furan-2-ylmethyl)-4-(3-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is BXFVQISEWSUELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4/c27-22-20-18(19(23-24-20)14-6-2-1-3-7-14)21(25(22)13-17-10-5-11-30-17)15-8-4-9-16(12-15)26(28)29/h1-12,21H,13H2,(H,23,24).
What are the key properties of 5-(furan-2-ylmethyl)-4-(3-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-(furan-2-ylmethyl)-4-(3-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 400.39 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-ylmethyl)-4-(3-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43855177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).