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

C18H12BrClN4O2 — CID 66854279

IUPAC2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-ethyl-3,1-benzoxazin-4-one
SMILESCCc1cccc2c(=O)oc(-c3cc(Br)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C18H12BrClN4O2/c1-2-10-5-3-6-11-15(10)22-17(26-18(11)25)13-9-14(19)23-24(13)16-12(20)7-4-8-21-16/h3-9H,2H2,1H3
InChIKeyUJPSLLDLDUJIHC-UHFFFAOYSA-N
MW431.68 g/mol
LogP4.41
Rot. Bonds3

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

2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-ethyl-3,1-benzoxazin-4-one (PubChem CID 66854279) has the molecular formula C18H12BrClN4O2 and a molecular weight of 431.68 g/mol. Its IUPAC name is 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-ethyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-ethyl-3,1-benzoxazin-4-one
PubChem CID66854279
Molecular FormulaC18H12BrClN4O2
Molecular Weight431.68 g/mol
Exact Mass429.98
IUPAC Name2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-ethyl-3,1-benzoxazin-4-one
SMILESCCc1cccc2c(=O)oc(-c3cc(Br)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C18H12BrClN4O2/c1-2-10-5-3-6-11-15(10)22-17(26-18(11)25)13-9-14(19)23-24(13)16-12(20)7-4-8-21-16/h3-9H,2H2,1H3
InChIKeyUJPSLLDLDUJIHC-UHFFFAOYSA-N
XLogP4.41
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.68
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-ethyl-3,1-benzoxazin-4-one?
The IUPAC name of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-ethyl-3,1-benzoxazin-4-one (CID 66854279) is 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-ethyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-ethyl-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-ethyl-3,1-benzoxazin-4-one is CCc1cccc2c(=O)oc(-c3cc(Br)nn3-c3ncccc3Cl)nc12.
What is the InChIKey of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-ethyl-3,1-benzoxazin-4-one?
The InChIKey is UJPSLLDLDUJIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClN4O2/c1-2-10-5-3-6-11-15(10)22-17(26-18(11)25)13-9-14(19)23-24(13)16-12(20)7-4-8-21-16/h3-9H,2H2,1H3.
What are the key properties of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-ethyl-3,1-benzoxazin-4-one?
2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-ethyl-3,1-benzoxazin-4-one has a molecular weight of 431.68 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-ethyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 66854279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).