(5R,6S,7R)-6-nitro-5-phenyl-7-[(E)-2-phenylethenyl]-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one

C20H19N3O3 — CID 102440730

IUPAC(5R,6S,7R)-6-nitro-5-phenyl-7-[(E)-2-phenylethenyl]-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one
SMILESO=C1CCN2[C@H](/C=C/c3ccccc3)[C@H]([N+](=O)[O-])[C@@H](c3ccccc3)N12
InChIInChI=1S/C20H19N3O3/c24-18-13-14-21-17(12-11-15-7-3-1-4-8-15)20(23(25)26)19(22(18)21)16-9-5-2-6-10-16/h1-12,17,19-20H,13-14H2/b12-11+/t17-,19-,20+/m1/s1
InChIKeyGFVZBWKCASPWJJ-PGHSJVLKSA-N
MW349.39 g/mol
LogP2.92
Rot. Bonds4

About (5R,6S,7R)-6-nitro-5-phenyl-7-[(E)-2-phenylethenyl]-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one

(5R,6S,7R)-6-nitro-5-phenyl-7-[(E)-2-phenylethenyl]-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one (PubChem CID 102440730) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is (5R,6S,7R)-6-nitro-5-phenyl-7-[(E)-2-phenylethenyl]-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one.

Molecular Properties

Compound Name(5R,6S,7R)-6-nitro-5-phenyl-7-[(E)-2-phenylethenyl]-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one
PubChem CID102440730
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name(5R,6S,7R)-6-nitro-5-phenyl-7-[(E)-2-phenylethenyl]-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one
SMILESO=C1CCN2[C@H](/C=C/c3ccccc3)[C@H]([N+](=O)[O-])[C@@H](c3ccccc3)N12
InChIInChI=1S/C20H19N3O3/c24-18-13-14-21-17(12-11-15-7-3-1-4-8-15)20(23(25)26)19(22(18)21)16-9-5-2-6-10-16/h1-12,17,19-20H,13-14H2/b12-11+/t17-,19-,20+/m1/s1
InChIKeyGFVZBWKCASPWJJ-PGHSJVLKSA-N
XLogP2.92
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.92
H-Bond Donors ≤ 50
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

(5S,6R,7S)-6-nitro-5-phenyl-7-[(E)-2-phenylethenyl]-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one
CID 102440731
(3S,4R,5S)-4-nitro-3-phenyl-5-[(E)-2-phenylethenyl]cyclohexan-1-one
CID 132918845
7-methyl-6-methylidene-8-phenyl-2,5,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-3-one
CID 11622862
(3S,4R,5S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one
CID 139048529
(3S,4R,5S)-3-[(E)-2-(4-bromophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one
CID 139048530
(2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine
CID 15252099
3-oxo-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde
CID 135044377
2-nitro-4-phenylcyclohexan-1-one
CID 10932938
2-[(E)-2-phenylethenyl]cyclopropan-1-one
CID 141437037
(2R,3R,4R)-4-ethenyl-3-nitro-2-phenyloxolane
CID 135041702
2-(2-oxoazetidin-1-yl)-4-phenylbut-3-enoic acid
CID 70098226
2-[(E)-2-phenylethenyl]cyclobutan-1-one
CID 131241395

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7R)-6-nitro-5-phenyl-7-[(E)-2-phenylethenyl]-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one?
The IUPAC name of (5R,6S,7R)-6-nitro-5-phenyl-7-[(E)-2-phenylethenyl]-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one (CID 102440730) is (5R,6S,7R)-6-nitro-5-phenyl-7-[(E)-2-phenylethenyl]-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one.
What is the SMILES notation for (5R,6S,7R)-6-nitro-5-phenyl-7-[(E)-2-phenylethenyl]-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one?
The canonical SMILES for (5R,6S,7R)-6-nitro-5-phenyl-7-[(E)-2-phenylethenyl]-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one is O=C1CCN2[C@H](/C=C/c3ccccc3)[C@H]([N+](=O)[O-])[C@@H](c3ccccc3)N12.
What is the InChIKey of (5R,6S,7R)-6-nitro-5-phenyl-7-[(E)-2-phenylethenyl]-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one?
The InChIKey is GFVZBWKCASPWJJ-PGHSJVLKSA-N. The full InChI is InChI=1S/C20H19N3O3/c24-18-13-14-21-17(12-11-15-7-3-1-4-8-15)20(23(25)26)19(22(18)21)16-9-5-2-6-10-16/h1-12,17,19-20H,13-14H2/b12-11+/t17-,19-,20+/m1/s1.
What are the key properties of (5R,6S,7R)-6-nitro-5-phenyl-7-[(E)-2-phenylethenyl]-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one?
(5R,6S,7R)-6-nitro-5-phenyl-7-[(E)-2-phenylethenyl]-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one has a molecular weight of 349.39 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7R)-6-nitro-5-phenyl-7-[(E)-2-phenylethenyl]-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one is sourced from PubChem (CID 102440730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).