(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]

C26H28ClN3O — CID 71579199

IUPAC(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]
SMILESCC1(C)[C@@H]2CC[C@@H](C2)C12CC(C1=NN(c3ccccc3)C(c3ccccc3Cl)C1)=NO2
InChIInChI=1S/C26H28ClN3O/c1-25(2)17-12-13-18(14-17)26(25)16-23(29-31-26)22-15-24(20-10-6-7-11-21(20)27)30(28-22)19-8-4-3-5-9-19/h3-11,17-18,24H,12-16H2,1-2H3/t17-,18+,24?,26?/m1/s1
InChIKeyXMILGJBPGUGOJB-VFICGRSJSA-N
MW433.98 g/mol
LogP6.62
Rot. Bonds3

About (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]

(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] (PubChem CID 71579199) has the molecular formula C26H28ClN3O and a molecular weight of 433.98 g/mol. Its IUPAC name is (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].

Molecular Properties

Compound Name(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]
PubChem CID71579199
Molecular FormulaC26H28ClN3O
Molecular Weight433.98 g/mol
Exact Mass433.19
IUPAC Name(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]
SMILESCC1(C)[C@@H]2CC[C@@H](C2)C12CC(C1=NN(c3ccccc3)C(c3ccccc3Cl)C1)=NO2
InChIInChI=1S/C26H28ClN3O/c1-25(2)17-12-13-18(14-17)26(25)16-23(29-31-26)22-15-24(20-10-6-7-11-21(20)27)30(28-22)19-8-4-3-5-9-19/h3-11,17-18,24H,12-16H2,1-2H3/t17-,18+,24?,26?/m1/s1
InChIKeyXMILGJBPGUGOJB-VFICGRSJSA-N
XLogP6.62
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.98
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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]?
The IUPAC name of (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) is (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].
What is the SMILES notation for (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]?
The canonical SMILES for (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] is CC1(C)[C@@H]2CC[C@@H](C2)C12CC(C1=NN(c3ccccc3)C(c3ccccc3Cl)C1)=NO2.
What is the InChIKey of (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]?
The InChIKey is XMILGJBPGUGOJB-VFICGRSJSA-N. The full InChI is InChI=1S/C26H28ClN3O/c1-25(2)17-12-13-18(14-17)26(25)16-23(29-31-26)22-15-24(20-10-6-7-11-21(20)27)30(28-22)19-8-4-3-5-9-19/h3-11,17-18,24H,12-16H2,1-2H3/t17-,18+,24?,26?/m1/s1.
What are the key properties of (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]?
(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] has a molecular weight of 433.98 g/mol, XLogP of 6.62, 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-(2-chlorophenyl)-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 71579199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).