5-(4-bromophenyl)-2-(2-methylpropyl)-5H-pyrazolo[1,5-c][1,3]benzoxazine

C20H19BrN2O — CID 4255682

IUPAC5-(4-bromophenyl)-2-(2-methylpropyl)-5H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCC(C)Cc1cc2n(n1)C(c1ccc(Br)cc1)Oc1ccccc1-2
InChIInChI=1S/C20H19BrN2O/c1-13(2)11-16-12-18-17-5-3-4-6-19(17)24-20(23(18)22-16)14-7-9-15(21)10-8-14/h3-10,12-13,20H,11H2,1-2H3
InChIKeyPOXLIZHRLOUXIO-UHFFFAOYSA-N
MW383.29 g/mol
LogP5.45
Rot. Bonds3

About 5-(4-bromophenyl)-2-(2-methylpropyl)-5H-pyrazolo[1,5-c][1,3]benzoxazine

5-(4-bromophenyl)-2-(2-methylpropyl)-5H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 4255682) has the molecular formula C20H19BrN2O and a molecular weight of 383.29 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-(2-methylpropyl)-5H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name5-(4-bromophenyl)-2-(2-methylpropyl)-5H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID4255682
Molecular FormulaC20H19BrN2O
Molecular Weight383.29 g/mol
Exact Mass382.07
IUPAC Name5-(4-bromophenyl)-2-(2-methylpropyl)-5H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCC(C)Cc1cc2n(n1)C(c1ccc(Br)cc1)Oc1ccccc1-2
InChIInChI=1S/C20H19BrN2O/c1-13(2)11-16-12-18-17-5-3-4-6-19(17)24-20(23(18)22-16)14-7-9-15(21)10-8-14/h3-10,12-13,20H,11H2,1-2H3
InChIKeyPOXLIZHRLOUXIO-UHFFFAOYSA-N
XLogP5.45
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.29
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2-(2-methylpropyl)-5H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 5-(4-bromophenyl)-2-(2-methylpropyl)-5H-pyrazolo[1,5-c][1,3]benzoxazine (CID 4255682) is 5-(4-bromophenyl)-2-(2-methylpropyl)-5H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 5-(4-bromophenyl)-2-(2-methylpropyl)-5H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 5-(4-bromophenyl)-2-(2-methylpropyl)-5H-pyrazolo[1,5-c][1,3]benzoxazine is CC(C)Cc1cc2n(n1)C(c1ccc(Br)cc1)Oc1ccccc1-2.
What is the InChIKey of 5-(4-bromophenyl)-2-(2-methylpropyl)-5H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is POXLIZHRLOUXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O/c1-13(2)11-16-12-18-17-5-3-4-6-19(17)24-20(23(18)22-16)14-7-9-15(21)10-8-14/h3-10,12-13,20H,11H2,1-2H3.
What are the key properties of 5-(4-bromophenyl)-2-(2-methylpropyl)-5H-pyrazolo[1,5-c][1,3]benzoxazine?
5-(4-bromophenyl)-2-(2-methylpropyl)-5H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 383.29 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2-(2-methylpropyl)-5H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 4255682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).