9-bromo-2-(4-methylphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C30H25BrN2O2 — CID 3252799

IUPAC9-bromo-2-(4-methylphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCc1ccc(C2=NN3C(C2)c2cc(Br)ccc2OC3c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C30H25BrN2O2/c1-20-7-9-22(10-8-20)27-18-28-26-17-24(31)13-16-29(26)35-30(33(28)32-27)23-11-14-25(15-12-23)34-19-21-5-3-2-4-6-21/h2-17,28,30H,18-19H2,1H3
InChIKeyMHLDAXVHYGQGPX-UHFFFAOYSA-N
MW525.45 g/mol
LogP7.58
Rot. Bonds5

About 9-bromo-2-(4-methylphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

9-bromo-2-(4-methylphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3252799) has the molecular formula C30H25BrN2O2 and a molecular weight of 525.45 g/mol. Its IUPAC name is 9-bromo-2-(4-methylphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name9-bromo-2-(4-methylphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID3252799
Molecular FormulaC30H25BrN2O2
Molecular Weight525.45 g/mol
Exact Mass524.11
IUPAC Name9-bromo-2-(4-methylphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCc1ccc(C2=NN3C(C2)c2cc(Br)ccc2OC3c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C30H25BrN2O2/c1-20-7-9-22(10-8-20)27-18-28-26-17-24(31)13-16-29(26)35-30(33(28)32-27)23-11-14-25(15-12-23)34-19-21-5-3-2-4-6-21/h2-17,28,30H,18-19H2,1H3
InChIKeyMHLDAXVHYGQGPX-UHFFFAOYSA-N
XLogP7.58
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.45
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98147122
(5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844979
9-bromo-5-(4-bromophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3804029
(5S,10bR)-9-bromo-5-(4-bromophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98130439
9-bromo-5-(4-heptoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3401569
(5S,10bR)-9-bromo-5-(4-methylphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 93232818
(5S,10bS)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124769078
(5S,10bR)-2-(4-butoxyphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124718297
9-bromo-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121776
(5S,10bR)-2-(4-chlorophenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124723236
(5R,10bR)-9-bromo-5-phenyl-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40916475
(5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41316975

Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-(4-methylphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 9-bromo-2-(4-methylphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 3252799) is 9-bromo-2-(4-methylphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 9-bromo-2-(4-methylphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 9-bromo-2-(4-methylphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Cc1ccc(C2=NN3C(C2)c2cc(Br)ccc2OC3c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 9-bromo-2-(4-methylphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is MHLDAXVHYGQGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrN2O2/c1-20-7-9-22(10-8-20)27-18-28-26-17-24(31)13-16-29(26)35-30(33(28)32-27)23-11-14-25(15-12-23)34-19-21-5-3-2-4-6-21/h2-17,28,30H,18-19H2,1H3.
What are the key properties of 9-bromo-2-(4-methylphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
9-bromo-2-(4-methylphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 525.45 g/mol, XLogP of 7.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2-(4-methylphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3252799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).