(3aS,8bR)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole

C27H23N3O2 — CID 170932678

IUPAC(3aS,8bR)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
SMILESCc1cc(C)n(-c2cccc(Oc3cccc(C4=N[C@@H]5c6ccccc6C[C@@H]5O4)c3)c2)n1
InChIInChI=1S/C27H23N3O2/c1-17-13-18(2)30(29-17)21-9-6-11-23(16-21)31-22-10-5-8-20(14-22)27-28-26-24-12-4-3-7-19(24)15-25(26)32-27/h3-14,16,25-26H,15H2,1-2H3/t25-,26+/m0/s1
InChIKeyCNXWTRBDGCVAGT-IZZNHLLZSA-N
MW421.50 g/mol
LogP5.72
Rot. Bonds4

About (3aS,8bR)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole

(3aS,8bR)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole (PubChem CID 170932678) has the molecular formula C27H23N3O2 and a molecular weight of 421.50 g/mol. Its IUPAC name is (3aS,8bR)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole.

Molecular Properties

Compound Name(3aS,8bR)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
PubChem CID170932678
Molecular FormulaC27H23N3O2
Molecular Weight421.50 g/mol
Exact Mass421.18
IUPAC Name(3aS,8bR)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
SMILESCc1cc(C)n(-c2cccc(Oc3cccc(C4=N[C@@H]5c6ccccc6C[C@@H]5O4)c3)c2)n1
InChIInChI=1S/C27H23N3O2/c1-17-13-18(2)30(29-17)21-9-6-11-23(16-21)31-22-10-5-8-20(14-22)27-28-26-24-12-4-3-7-19(24)15-25(26)32-27/h3-14,16,25-26H,15H2,1-2H3/t25-,26+/m0/s1
InChIKeyCNXWTRBDGCVAGT-IZZNHLLZSA-N
XLogP5.72
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,8bR)-2-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 170935259
3,5-dimethyl-1-[3-[3-[4-(4-phenylphenyl)pyrazol-1-yl]phenoxy]phenyl]pyrazole;platinum
CID 158313389
(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 10949221
2-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-1-methyl-5H-imidazo[1,2-a]pyridine
CID 162285797
(3aR,8bS)-2-[5-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acridin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 170899191
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1-[3-(4-chlorodibenzofuran-2-yl)oxyphenyl]-3,5-dimethylpyrazole
CID 175851025
2-[3-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-2,2,4,4-tetramethylpentan-3-yl]pyridine
CID 140717143
(3aS,8bR)-2-bromo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 24767136
2-[9-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]fluoren-9-yl]pyridine
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Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The IUPAC name of (3aS,8bR)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole (CID 170932678) is (3aS,8bR)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole.
What is the SMILES notation for (3aS,8bR)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The canonical SMILES for (3aS,8bR)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole is Cc1cc(C)n(-c2cccc(Oc3cccc(C4=N[C@@H]5c6ccccc6C[C@@H]5O4)c3)c2)n1.
What is the InChIKey of (3aS,8bR)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The InChIKey is CNXWTRBDGCVAGT-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H23N3O2/c1-17-13-18(2)30(29-17)21-9-6-11-23(16-21)31-22-10-5-8-20(14-22)27-28-26-24-12-4-3-7-19(24)15-25(26)32-27/h3-14,16,25-26H,15H2,1-2H3/t25-,26+/m0/s1.
What are the key properties of (3aS,8bR)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
(3aS,8bR)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole has a molecular weight of 421.50 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole is sourced from PubChem (CID 170932678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).