5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C27H28N2O — CID 3765446

IUPAC5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCc1ccc(C2=NN3C(C2)c2ccccc2OC3c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H28N2O/c1-18-9-11-19(12-10-18)23-17-24-22-7-5-6-8-25(22)30-26(29(24)28-23)20-13-15-21(16-14-20)27(2,3)4/h5-16,24,26H,17H2,1-4H3
InChIKeyAHQUEEFYLUZOTG-UHFFFAOYSA-N
MW396.53 g/mol
LogP6.53
Rot. Bonds2

About 5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3765446) has the molecular formula C27H28N2O and a molecular weight of 396.53 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID3765446
Molecular FormulaC27H28N2O
Molecular Weight396.53 g/mol
Exact Mass396.22
IUPAC Name5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCc1ccc(C2=NN3C(C2)c2ccccc2OC3c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H28N2O/c1-18-9-11-19(12-10-18)23-17-24-22-7-5-6-8-25(22)30-26(29(24)28-23)20-13-15-21(16-14-20)27(2,3)4/h5-16,24,26H,17H2,1-4H3
InChIKeyAHQUEEFYLUZOTG-UHFFFAOYSA-N
XLogP6.53
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,10bS)-2-(4-bromophenyl)-5-(4-tert-butylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453841
(5R,10bR)-2-(4-chlorophenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453903
(5S,10bR)-5-(4-tert-butylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42455446
(5R,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40914894
(5R,10bR)-9-bromo-5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40914895
(5R,10bR)-2,5-bis(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25361063
(5R,10bS)-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7064190
(5S,10bR)-5-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124724591
(5R,10bS)-5-(4-methylphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7212661
(5S,10bS)-5-(3-fluorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124817503
[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,10bR)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-N,N-dimethylaniline
CID 42370684

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 3765446) is 5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Cc1ccc(C2=NN3C(C2)c2ccccc2OC3c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is AHQUEEFYLUZOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O/c1-18-9-11-19(12-10-18)23-17-24-22-7-5-6-8-25(22)30-26(29(24)28-23)20-13-15-21(16-14-20)27(2,3)4/h5-16,24,26H,17H2,1-4H3.
What are the key properties of 5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 396.53 g/mol, XLogP of 6.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3765446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).