2-[3-bromo-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one

C17H10BrClN4O2 — CID 145074986

IUPAC2-[3-bromo-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
SMILESCc1cccc2c(=O)oc(-c3cc(Br)nn3-c3cccc(Cl)n3)nc12
InChIInChI=1S/C17H10BrClN4O2/c1-9-4-2-5-10-15(9)21-16(25-17(10)24)11-8-12(18)22-23(11)14-7-3-6-13(19)20-14/h2-8H,1H3
InChIKeyIYVZEQFQCZSTLE-UHFFFAOYSA-N
MW417.65 g/mol
LogP4.16
Rot. Bonds2

About 2-[3-bromo-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one

2-[3-bromo-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one (PubChem CID 145074986) has the molecular formula C17H10BrClN4O2 and a molecular weight of 417.65 g/mol. Its IUPAC name is 2-[3-bromo-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[3-bromo-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
PubChem CID145074986
Molecular FormulaC17H10BrClN4O2
Molecular Weight417.65 g/mol
Exact Mass415.97
IUPAC Name2-[3-bromo-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
SMILESCc1cccc2c(=O)oc(-c3cc(Br)nn3-c3cccc(Cl)n3)nc12
InChIInChI=1S/C17H10BrClN4O2/c1-9-4-2-5-10-15(9)21-16(25-17(10)24)11-8-12(18)22-23(11)14-7-3-6-13(19)20-14/h2-8H,1H3
InChIKeyIYVZEQFQCZSTLE-UHFFFAOYSA-N
XLogP4.16
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.65
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
The IUPAC name of 2-[3-bromo-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one (CID 145074986) is 2-[3-bromo-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[3-bromo-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[3-bromo-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one is Cc1cccc2c(=O)oc(-c3cc(Br)nn3-c3cccc(Cl)n3)nc12.
What is the InChIKey of 2-[3-bromo-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
The InChIKey is IYVZEQFQCZSTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrClN4O2/c1-9-4-2-5-10-15(9)21-16(25-17(10)24)11-8-12(18)22-23(11)14-7-3-6-13(19)20-14/h2-8H,1H3.
What are the key properties of 2-[3-bromo-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
2-[3-bromo-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one has a molecular weight of 417.65 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 145074986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).