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

C18H9BrClF3N4O2 — CID 168933126

IUPAC2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-6-(trifluoromethyl)-3,1-benzoxazin-4-one
SMILESCc1cc(C(F)(F)F)cc2c(=O)oc(-c3cc(Br)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C18H9BrClF3N4O2/c1-8-5-9(18(21,22)23)6-10-14(8)25-16(29-17(10)28)12-7-13(19)26-27(12)15-11(20)3-2-4-24-15/h2-7H,1H3
InChIKeyWOFIACKKIVHFMO-UHFFFAOYSA-N
MW485.65 g/mol
LogP5.18
Rot. Bonds2

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

2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-6-(trifluoromethyl)-3,1-benzoxazin-4-one (PubChem CID 168933126) has the molecular formula C18H9BrClF3N4O2 and a molecular weight of 485.65 g/mol. Its IUPAC name is 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-6-(trifluoromethyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-6-(trifluoromethyl)-3,1-benzoxazin-4-one
PubChem CID168933126
Molecular FormulaC18H9BrClF3N4O2
Molecular Weight485.65 g/mol
Exact Mass483.95
IUPAC Name2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-6-(trifluoromethyl)-3,1-benzoxazin-4-one
SMILESCc1cc(C(F)(F)F)cc2c(=O)oc(-c3cc(Br)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C18H9BrClF3N4O2/c1-8-5-9(18(21,22)23)6-10-14(8)25-16(29-17(10)28)12-7-13(19)26-27(12)15-11(20)3-2-4-24-15/h2-7H,1H3
InChIKeyWOFIACKKIVHFMO-UHFFFAOYSA-N
XLogP5.18
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazin-6-yl]-2,2-difluoroacetate
CID 168933118
8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3,1-benzoxazin-4-one
CID 66853885
6-chloro-2-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
CID 21113390
2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-ethyl-3,1-benzoxazin-4-one
CID 66854279
2-[1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile
CID 141257181
5-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
CID 69194191
6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
CID 59530052
6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(3,3-difluoropyrrolidin-1-yl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
CID 151289523
6-chloro-2-[4,5-dichloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-3,1-benzoxazin-4-one
CID 66854458
2-benzyl-7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methylpyrazolo[3,4-f][3,1]benzoxazin-9-one
CID 167443092
2-[3-bromo-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
CID 145074986
6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;N-[4-chloro-2-methyl-6-(oxetan-2-ylmethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 159139297

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-6-(trifluoromethyl)-3,1-benzoxazin-4-one?
The IUPAC name of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-6-(trifluoromethyl)-3,1-benzoxazin-4-one (CID 168933126) is 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-6-(trifluoromethyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-6-(trifluoromethyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-6-(trifluoromethyl)-3,1-benzoxazin-4-one is Cc1cc(C(F)(F)F)cc2c(=O)oc(-c3cc(Br)nn3-c3ncccc3Cl)nc12.
What is the InChIKey of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-6-(trifluoromethyl)-3,1-benzoxazin-4-one?
The InChIKey is WOFIACKKIVHFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9BrClF3N4O2/c1-8-5-9(18(21,22)23)6-10-14(8)25-16(29-17(10)28)12-7-13(19)26-27(12)15-11(20)3-2-4-24-15/h2-7H,1H3.
What are the key properties of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-6-(trifluoromethyl)-3,1-benzoxazin-4-one?
2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-6-(trifluoromethyl)-3,1-benzoxazin-4-one has a molecular weight of 485.65 g/mol, XLogP of 5.18, 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-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-6-(trifluoromethyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 168933126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).