[4-(2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] benzoate

C29H22N2O3 — CID 3746238

IUPAC[4-(2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] benzoate
SMILESO=C(Oc1ccc(C2Oc3ccccc3C3CC(c4ccccc4)=NN32)cc1)c1ccccc1
InChIInChI=1S/C29H22N2O3/c32-29(22-11-5-2-6-12-22)33-23-17-15-21(16-18-23)28-31-26(24-13-7-8-14-27(24)34-28)19-25(30-31)20-9-3-1-4-10-20/h1-18,26,28H,19H2
InChIKeyZEVNTDUUQLSHFN-UHFFFAOYSA-N
MW446.51 g/mol
LogP6.15
Rot. Bonds4

About [4-(2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] benzoate

[4-(2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] benzoate (PubChem CID 3746238) has the molecular formula C29H22N2O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is [4-(2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] benzoate.

Molecular Properties

Compound Name[4-(2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] benzoate
PubChem CID3746238
Molecular FormulaC29H22N2O3
Molecular Weight446.51 g/mol
Exact Mass446.16
IUPAC Name[4-(2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] benzoate
SMILESO=C(Oc1ccc(C2Oc3ccccc3C3CC(c4ccccc4)=NN32)cc1)c1ccccc1
InChIInChI=1S/C29H22N2O3/c32-29(22-11-5-2-6-12-22)33-23-17-15-21(16-18-23)28-31-26(24-13-7-8-14-27(24)34-28)19-25(30-31)20-9-3-1-4-10-20/h1-18,26,28H,19H2
InChIKeyZEVNTDUUQLSHFN-UHFFFAOYSA-N
XLogP6.15
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate
CID 5193220
[4-[(5R,10bR)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-methylbenzoate
CID 41070637
[4-[(5S,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate
CID 124769003
[4-[2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-methylbenzoate
CID 5193221
[4-[(5R,10bS)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate
CID 98424099
(5R,10bS)-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7064190
[4-[(5R,10bR)-9-bromo-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate
CID 42335684
2-(4-bromophenyl)-5-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3492858
(5S,10bS)-5-naphthalen-2-yl-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7177227
4-[(5S,10bR)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-N,N-dimethylaniline
CID 42370684
(5S,10bR)-5-(4-chlorophenyl)-2-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98696044
5-(4-fluorophenyl)-2-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5102440

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] benzoate?
The IUPAC name of [4-(2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] benzoate (CID 3746238) is [4-(2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] benzoate.
What is the SMILES notation for [4-(2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] benzoate?
The canonical SMILES for [4-(2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] benzoate is O=C(Oc1ccc(C2Oc3ccccc3C3CC(c4ccccc4)=NN32)cc1)c1ccccc1.
What is the InChIKey of [4-(2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] benzoate?
The InChIKey is ZEVNTDUUQLSHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O3/c32-29(22-11-5-2-6-12-22)33-23-17-15-21(16-18-23)28-31-26(24-13-7-8-14-27(24)34-28)19-25(30-31)20-9-3-1-4-10-20/h1-18,26,28H,19H2.
What are the key properties of [4-(2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] benzoate?
[4-(2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] benzoate has a molecular weight of 446.51 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] benzoate is sourced from PubChem (CID 3746238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).