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

C26H29N3O — CID 71579112

IUPAC(1'R,4'S)-3-(2,3-diphenyl-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(c3ccccc3)C1)=NO2
InChIInChI=1S/C26H29N3O/c1-25(2)19-13-14-20(15-19)26(25)17-23(28-30-26)22-16-24(18-9-5-3-6-10-18)29(27-22)21-11-7-4-8-12-21/h3-12,19-20,24H,13-17H2,1-2H3/t19-,20+,24?,26?/m1/s1
InChIKeyATZITFZPZBHHKF-KOZDMKHBSA-N
MW399.54 g/mol
LogP5.97
Rot. Bonds3

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

(1'R,4'S)-3-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] (PubChem CID 71579112) has the molecular formula C26H29N3O and a molecular weight of 399.54 g/mol. Its IUPAC name is (1'R,4'S)-3-(2,3-diphenyl-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-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]
PubChem CID71579112
Molecular FormulaC26H29N3O
Molecular Weight399.54 g/mol
Exact Mass399.23
IUPAC Name(1'R,4'S)-3-(2,3-diphenyl-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(c3ccccc3)C1)=NO2
InChIInChI=1S/C26H29N3O/c1-25(2)19-13-14-20(15-19)26(25)17-23(28-30-26)22-16-24(18-9-5-3-6-10-18)29(27-22)21-11-7-4-8-12-21/h3-12,19-20,24H,13-17H2,1-2H3/t19-,20+,24?,26?/m1/s1
InChIKeyATZITFZPZBHHKF-KOZDMKHBSA-N
XLogP5.97
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1'R,4'S)-3-(2,3-diphenyl-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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Related Compounds

(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
(1'R,4'S)-2',2'-dimethyl-3-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]
CID 71579115
(1'R,4'S)-3-[3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]
CID 71579116
(1'R,4'S)-3-[3-(2-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]
CID 71579199
(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
(1'R,4'S)-2',2'-dimethyl-3-(2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-yl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]
CID 136059324
(1'R,4'S)-2',2'-dimethyl-3-[2-(4-methylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]
CID 136059327
2',2'-dimethyl-3-[2-(4-methylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]
CID 136744340
2',2'-dimethyl-3-(2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-yl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]
CID 136744344

Frequently Asked Questions

What is the IUPAC name of (1'R,4'S)-3-(2,3-diphenyl-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-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] (CID 71579112) is (1'R,4'S)-3-(2,3-diphenyl-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-(2,3-diphenyl-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-(2,3-diphenyl-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(c3ccccc3)C1)=NO2.
What is the InChIKey of (1'R,4'S)-3-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]?
The InChIKey is ATZITFZPZBHHKF-KOZDMKHBSA-N. The full InChI is InChI=1S/C26H29N3O/c1-25(2)19-13-14-20(15-19)26(25)17-23(28-30-26)22-16-24(18-9-5-3-6-10-18)29(27-22)21-11-7-4-8-12-21/h3-12,19-20,24H,13-17H2,1-2H3/t19-,20+,24?,26?/m1/s1.
What are the key properties of (1'R,4'S)-3-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]?
(1'R,4'S)-3-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] has a molecular weight of 399.54 g/mol, XLogP of 5.97, 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-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] is sourced from PubChem (CID 71579112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).