(1'R,4'S)-2',2'-dimethyl-3-[3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]

C26H28N4O3 — CID 71579114

IUPAC(1'R,4'S)-2',2'-dimethyl-3-[3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]
SMILESCC1(C)[C@@H]2CC[C@@H](C2)C12CC(C1=NN(c3ccccc3)C(c3cccc([N+](=O)[O-])c3)C1)=NO2
InChIInChI=1S/C26H28N4O3/c1-25(2)18-11-12-19(14-18)26(25)16-23(28-33-26)22-15-24(17-7-6-10-21(13-17)30(31)32)29(27-22)20-8-4-3-5-9-20/h3-10,13,18-19,24H,11-12,14-16H2,1-2H3/t18-,19+,24?,26?/m1/s1
InChIKeyPAWNEBVURNLZDD-ZSHFYGRISA-N
MW444.54 g/mol
LogP5.87
Rot. Bonds4

About (1'R,4'S)-2',2'-dimethyl-3-[3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]

(1'R,4'S)-2',2'-dimethyl-3-[3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] (PubChem CID 71579114) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is (1'R,4'S)-2',2'-dimethyl-3-[3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane].

Molecular Properties

Compound Name(1'R,4'S)-2',2'-dimethyl-3-[3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]
PubChem CID71579114
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name(1'R,4'S)-2',2'-dimethyl-3-[3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]
SMILESCC1(C)[C@@H]2CC[C@@H](C2)C12CC(C1=NN(c3ccccc3)C(c3cccc([N+](=O)[O-])c3)C1)=NO2
InChIInChI=1S/C26H28N4O3/c1-25(2)18-11-12-19(14-18)26(25)16-23(28-33-26)22-15-24(17-7-6-10-21(13-17)30(31)32)29(27-22)20-8-4-3-5-9-20/h3-10,13,18-19,24H,11-12,14-16H2,1-2H3/t18-,19+,24?,26?/m1/s1
InChIKeyPAWNEBVURNLZDD-ZSHFYGRISA-N
XLogP5.87
TPSA80.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (1'R,4'S)-2',2'-dimethyl-3-[3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]?
The IUPAC name of (1'R,4'S)-2',2'-dimethyl-3-[3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] (CID 71579114) is (1'R,4'S)-2',2'-dimethyl-3-[3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane].
What is the SMILES notation for (1'R,4'S)-2',2'-dimethyl-3-[3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]?
The canonical SMILES for (1'R,4'S)-2',2'-dimethyl-3-[3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] is CC1(C)[C@@H]2CC[C@@H](C2)C12CC(C1=NN(c3ccccc3)C(c3cccc([N+](=O)[O-])c3)C1)=NO2.
What is the InChIKey of (1'R,4'S)-2',2'-dimethyl-3-[3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]?
The InChIKey is PAWNEBVURNLZDD-ZSHFYGRISA-N. The full InChI is InChI=1S/C26H28N4O3/c1-25(2)18-11-12-19(14-18)26(25)16-23(28-33-26)22-15-24(17-7-6-10-21(13-17)30(31)32)29(27-22)20-8-4-3-5-9-20/h3-10,13,18-19,24H,11-12,14-16H2,1-2H3/t18-,19+,24?,26?/m1/s1.
What are the key properties of (1'R,4'S)-2',2'-dimethyl-3-[3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]?
(1'R,4'S)-2',2'-dimethyl-3-[3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] has a molecular weight of 444.54 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4'S)-2',2'-dimethyl-3-[3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] is sourced from PubChem (CID 71579114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).