2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-phenyl-4H-3,1-benzoxazine

C22H14BrClN4O — CID 141169274

IUPAC2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-phenyl-4H-3,1-benzoxazine
SMILESClc1cccnc1-n1nc(Br)cc1C1=Nc2c(cccc2-c2ccccc2)CO1
InChIInChI=1S/C22H14BrClN4O/c23-19-12-18(28(27-19)21-17(24)10-5-11-25-21)22-26-20-15(13-29-22)8-4-9-16(20)14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyKYUUDRPAXVDYLT-UHFFFAOYSA-N
MW465.74 g/mol
LogP5.96
Rot. Bonds3

About 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-phenyl-4H-3,1-benzoxazine

2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-phenyl-4H-3,1-benzoxazine (PubChem CID 141169274) has the molecular formula C22H14BrClN4O and a molecular weight of 465.74 g/mol. Its IUPAC name is 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-phenyl-4H-3,1-benzoxazine.

Molecular Properties

Compound Name2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-phenyl-4H-3,1-benzoxazine
PubChem CID141169274
Molecular FormulaC22H14BrClN4O
Molecular Weight465.74 g/mol
Exact Mass464.00
IUPAC Name2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-phenyl-4H-3,1-benzoxazine
SMILESClc1cccnc1-n1nc(Br)cc1C1=Nc2c(cccc2-c2ccccc2)CO1
InChIInChI=1S/C22H14BrClN4O/c23-19-12-18(28(27-19)21-17(24)10-5-11-25-21)22-26-20-15(13-29-22)8-4-9-16(20)14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyKYUUDRPAXVDYLT-UHFFFAOYSA-N
XLogP5.96
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.74
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-phenyl-4H-3,1-benzoxazine?
The IUPAC name of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-phenyl-4H-3,1-benzoxazine (CID 141169274) is 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-phenyl-4H-3,1-benzoxazine.
What is the SMILES notation for 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-phenyl-4H-3,1-benzoxazine?
The canonical SMILES for 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-phenyl-4H-3,1-benzoxazine is Clc1cccnc1-n1nc(Br)cc1C1=Nc2c(cccc2-c2ccccc2)CO1.
What is the InChIKey of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-phenyl-4H-3,1-benzoxazine?
The InChIKey is KYUUDRPAXVDYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrClN4O/c23-19-12-18(28(27-19)21-17(24)10-5-11-25-21)22-26-20-15(13-29-22)8-4-9-16(20)14-6-2-1-3-7-14/h1-12H,13H2.
What are the key properties of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-phenyl-4H-3,1-benzoxazine?
2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-phenyl-4H-3,1-benzoxazine has a molecular weight of 465.74 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-phenyl-4H-3,1-benzoxazine is sourced from PubChem (CID 141169274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).