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

C26H28BrN3O — CID 71579200

IUPAC(1'R,4'S)-3-[3-(3-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-2',2'-dimethylspiro[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(Br)c3)C1)=NO2
InChIInChI=1S/C26H28BrN3O/c1-25(2)18-11-12-19(14-18)26(25)16-23(29-31-26)22-15-24(17-7-6-8-20(27)13-17)30(28-22)21-9-4-3-5-10-21/h3-10,13,18-19,24H,11-12,14-16H2,1-2H3/t18-,19+,24?,26?/m1/s1
InChIKeySYNPTMTUFATYPP-ZSHFYGRISA-N
MW478.43 g/mol
LogP6.73
Rot. Bonds3

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

(1'R,4'S)-3-[3-(3-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] (PubChem CID 71579200) has the molecular formula C26H28BrN3O and a molecular weight of 478.43 g/mol. Its IUPAC name is (1'R,4'S)-3-[3-(3-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane].

Molecular Properties

Compound Name(1'R,4'S)-3-[3-(3-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]
PubChem CID71579200
Molecular FormulaC26H28BrN3O
Molecular Weight478.43 g/mol
Exact Mass477.14
IUPAC Name(1'R,4'S)-3-[3-(3-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-2',2'-dimethylspiro[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(Br)c3)C1)=NO2
InChIInChI=1S/C26H28BrN3O/c1-25(2)18-11-12-19(14-18)26(25)16-23(29-31-26)22-15-24(17-7-6-8-20(27)13-17)30(28-22)21-9-4-3-5-10-21/h3-10,13,18-19,24H,11-12,14-16H2,1-2H3/t18-,19+,24?,26?/m1/s1
InChIKeySYNPTMTUFATYPP-ZSHFYGRISA-N
XLogP6.73
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.43
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1'R,4'S)-3-[3-(3-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,4'S)-3-[3-(3-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]?
The IUPAC name of (1'R,4'S)-3-[3-(3-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] (CID 71579200) is (1'R,4'S)-3-[3-(3-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane].
What is the SMILES notation for (1'R,4'S)-3-[3-(3-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]?
The canonical SMILES for (1'R,4'S)-3-[3-(3-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-2',2'-dimethylspiro[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(Br)c3)C1)=NO2.
What is the InChIKey of (1'R,4'S)-3-[3-(3-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]?
The InChIKey is SYNPTMTUFATYPP-ZSHFYGRISA-N. The full InChI is InChI=1S/C26H28BrN3O/c1-25(2)18-11-12-19(14-18)26(25)16-23(29-31-26)22-15-24(17-7-6-8-20(27)13-17)30(28-22)21-9-4-3-5-10-21/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)-3-[3-(3-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]?
(1'R,4'S)-3-[3-(3-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] has a molecular weight of 478.43 g/mol, XLogP of 6.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4'S)-3-[3-(3-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] is sourced from PubChem (CID 71579200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).