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

C18H9Cl2F3N4O2 — CID 69194191

IUPAC5-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
SMILESCc1ccc(Cl)c2c(=O)oc(-c3cc(C(F)(F)F)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C18H9Cl2F3N4O2/c1-8-4-5-9(19)13-14(8)25-16(29-17(13)28)11-7-12(18(21,22)23)26-27(11)15-10(20)3-2-6-24-15/h2-7H,1H3
InChIKeyDYQZFMFYGYUMSE-UHFFFAOYSA-N
MW441.20 g/mol
LogP5.07
Rot. Bonds2

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

5-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one (PubChem CID 69194191) has the molecular formula C18H9Cl2F3N4O2 and a molecular weight of 441.20 g/mol. Its IUPAC name is 5-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name5-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
PubChem CID69194191
Molecular FormulaC18H9Cl2F3N4O2
Molecular Weight441.20 g/mol
Exact Mass440.01
IUPAC Name5-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
SMILESCc1ccc(Cl)c2c(=O)oc(-c3cc(C(F)(F)F)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C18H9Cl2F3N4O2/c1-8-4-5-9(19)13-14(8)25-16(29-17(13)28)11-7-12(18(21,22)23)26-27(11)15-10(20)3-2-6-24-15/h2-7H,1H3
InChIKeyDYQZFMFYGYUMSE-UHFFFAOYSA-N
XLogP5.07
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.20
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-6-(trifluoromethyl)-3,1-benzoxazin-4-one
CID 168933126
7-[1-(3-chloro-2-pyridinyl)-3-(fluoromethyl)pyrazol-5-yl]-5-methyl-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one
CID 70986839
6-chloro-2-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
CID 21113390
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
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
2-[1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile
CID 141257181
7-[3-[(4-chlorophenyl)methoxymethyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-methyl-2H-triazolo[4,5-f][3,1]benzoxazin-9-one
CID 167443097
8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3,1-benzoxazin-4-one
CID 66853885
6,8-dichloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3H-quinazolin-4-one
CID 136626608
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
2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-ethyl-3,1-benzoxazin-4-one
CID 66854279

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
The IUPAC name of 5-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one (CID 69194191) is 5-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 5-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
The canonical SMILES for 5-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one is Cc1ccc(Cl)c2c(=O)oc(-c3cc(C(F)(F)F)nn3-c3ncccc3Cl)nc12.
What is the InChIKey of 5-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
The InChIKey is DYQZFMFYGYUMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2F3N4O2/c1-8-4-5-9(19)13-14(8)25-16(29-17(13)28)11-7-12(18(21,22)23)26-27(11)15-10(20)3-2-6-24-15/h2-7H,1H3.
What are the key properties of 5-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
5-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one has a molecular weight of 441.20 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 69194191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).