2-[(5R,10bR)-5-(4-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol

C23H20N2O3 — CID 136753455

IUPAC2-[(5R,10bR)-5-(4-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
SMILESCc1ccc(O)c(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(O)cc2)c1
InChIInChI=1S/C23H20N2O3/c1-14-6-11-21(27)18(12-14)19-13-20-17-4-2-3-5-22(17)28-23(25(20)24-19)15-7-9-16(26)10-8-15/h2-12,20,23,26-27H,13H2,1H3/t20-,23-/m1/s1
InChIKeyDWWFDBGTBKRFOL-NFBKMPQASA-N
MW372.42 g/mol
LogP4.65
Rot. Bonds2

About 2-[(5R,10bR)-5-(4-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol

2-[(5R,10bR)-5-(4-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol (PubChem CID 136753455) has the molecular formula C23H20N2O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-[(5R,10bR)-5-(4-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol.

Molecular Properties

Compound Name2-[(5R,10bR)-5-(4-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
PubChem CID136753455
Molecular FormulaC23H20N2O3
Molecular Weight372.42 g/mol
Exact Mass372.15
IUPAC Name2-[(5R,10bR)-5-(4-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
SMILESCc1ccc(O)c(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(O)cc2)c1
InChIInChI=1S/C23H20N2O3/c1-14-6-11-21(27)18(12-14)19-13-20-17-4-2-3-5-22(17)28-23(25(20)24-19)15-7-9-16(26)10-8-15/h2-12,20,23,26-27H,13H2,1H3/t20-,23-/m1/s1
InChIKeyDWWFDBGTBKRFOL-NFBKMPQASA-N
XLogP4.65
TPSA65.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Related Compounds

2-[(5R,10bR)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 136753471
2-[(5R,10bR)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 136878108
2-[(5R,10bS)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 136753452
2-[(5R,10bR)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 136753544
2-[(5S,10bS)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136753368
2-[(5S,10bS)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 136877985
4-methyl-2-[5-(2-methylpropyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 135686108
2-[(5R,10bR)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
CID 136698631
2-[(5R,10bS)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
CID 136698630
2-[(5S,10bS)-7-methoxy-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 136857110
4-[2-(5-chloro-2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol
CID 135686106
2-[(5S,10bS)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 137241583

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,10bR)-5-(4-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol?
The IUPAC name of 2-[(5R,10bR)-5-(4-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol (CID 136753455) is 2-[(5R,10bR)-5-(4-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol.
What is the SMILES notation for 2-[(5R,10bR)-5-(4-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol?
The canonical SMILES for 2-[(5R,10bR)-5-(4-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol is Cc1ccc(O)c(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(O)cc2)c1.
What is the InChIKey of 2-[(5R,10bR)-5-(4-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol?
The InChIKey is DWWFDBGTBKRFOL-NFBKMPQASA-N. The full InChI is InChI=1S/C23H20N2O3/c1-14-6-11-21(27)18(12-14)19-13-20-17-4-2-3-5-22(17)28-23(25(20)24-19)15-7-9-16(26)10-8-15/h2-12,20,23,26-27H,13H2,1H3/t20-,23-/m1/s1.
What are the key properties of 2-[(5R,10bR)-5-(4-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol?
2-[(5R,10bR)-5-(4-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol has a molecular weight of 372.42 g/mol, XLogP of 4.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,10bR)-5-(4-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol is sourced from PubChem (CID 136753455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).