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

C16H7Br2ClN4O2 — CID 66853885

IUPAC8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2cc(Br)nn2-c2ncccc2Cl)nc2c(Br)cccc12
InChIInChI=1S/C16H7Br2ClN4O2/c17-9-4-1-3-8-13(9)21-15(25-16(8)24)11-7-12(18)22-23(11)14-10(19)5-2-6-20-14/h1-7H
InChIKeyZLOFHBUVRWAUCC-UHFFFAOYSA-N
MW482.52 g/mol
LogP4.61
Rot. Bonds2

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

8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3,1-benzoxazin-4-one (PubChem CID 66853885) has the molecular formula C16H7Br2ClN4O2 and a molecular weight of 482.52 g/mol. Its IUPAC name is 8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3,1-benzoxazin-4-one
PubChem CID66853885
Molecular FormulaC16H7Br2ClN4O2
Molecular Weight482.52 g/mol
Exact Mass479.86
IUPAC Name8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2cc(Br)nn2-c2ncccc2Cl)nc2c(Br)cccc12
InChIInChI=1S/C16H7Br2ClN4O2/c17-9-4-1-3-8-13(9)21-15(25-16(8)24)11-7-12(18)22-23(11)14-10(19)5-2-6-20-14/h1-7H
InChIKeyZLOFHBUVRWAUCC-UHFFFAOYSA-N
XLogP4.61
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3,1-benzoxazin-4-one?
The IUPAC name of 8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3,1-benzoxazin-4-one (CID 66853885) is 8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3,1-benzoxazin-4-one?
The canonical SMILES for 8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3,1-benzoxazin-4-one is O=c1oc(-c2cc(Br)nn2-c2ncccc2Cl)nc2c(Br)cccc12.
What is the InChIKey of 8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3,1-benzoxazin-4-one?
The InChIKey is ZLOFHBUVRWAUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7Br2ClN4O2/c17-9-4-1-3-8-13(9)21-15(25-16(8)24)11-7-12(18)22-23(11)14-10(19)5-2-6-20-14/h1-7H.
What are the key properties of 8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3,1-benzoxazin-4-one?
8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3,1-benzoxazin-4-one has a molecular weight of 482.52 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 66853885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).