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

C18H17ClF3N3O2 — CID 171813385

IUPAC6-chloro-8-methyl-2-[1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one
SMILESCc1cc(Cl)cc2c(=O)oc(-c3cc(C(F)(F)F)nn3C(C)C(C)C)nc12
InChIInChI=1S/C18H17ClF3N3O2/c1-8(2)10(4)25-13(7-14(24-25)18(20,21)22)16-23-15-9(3)5-11(19)6-12(15)17(26)27-16/h5-8,10H,1-4H3
InChIKeyFOASPMBYMIOXQS-UHFFFAOYSA-N
MW399.80 g/mol
LogP5.25
Rot. Bonds3

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

6-chloro-8-methyl-2-[1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one (PubChem CID 171813385) has the molecular formula C18H17ClF3N3O2 and a molecular weight of 399.80 g/mol. Its IUPAC name is 6-chloro-8-methyl-2-[1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6-chloro-8-methyl-2-[1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one
PubChem CID171813385
Molecular FormulaC18H17ClF3N3O2
Molecular Weight399.80 g/mol
Exact Mass399.10
IUPAC Name6-chloro-8-methyl-2-[1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one
SMILESCc1cc(Cl)cc2c(=O)oc(-c3cc(C(F)(F)F)nn3C(C)C(C)C)nc12
InChIInChI=1S/C18H17ClF3N3O2/c1-8(2)10(4)25-13(7-14(24-25)18(20,21)22)16-23-15-9(3)5-11(19)6-12(15)17(26)27-16/h5-8,10H,1-4H3
InChIKeyFOASPMBYMIOXQS-UHFFFAOYSA-N
XLogP5.25
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.80
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-methyl-2-[1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one?
The IUPAC name of 6-chloro-8-methyl-2-[1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one (CID 171813385) is 6-chloro-8-methyl-2-[1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 6-chloro-8-methyl-2-[1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one?
The canonical SMILES for 6-chloro-8-methyl-2-[1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one is Cc1cc(Cl)cc2c(=O)oc(-c3cc(C(F)(F)F)nn3C(C)C(C)C)nc12.
What is the InChIKey of 6-chloro-8-methyl-2-[1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one?
The InChIKey is FOASPMBYMIOXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O2/c1-8(2)10(4)25-13(7-14(24-25)18(20,21)22)16-23-15-9(3)5-11(19)6-12(15)17(26)27-16/h5-8,10H,1-4H3.
What are the key properties of 6-chloro-8-methyl-2-[1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one?
6-chloro-8-methyl-2-[1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one has a molecular weight of 399.80 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-methyl-2-[1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 171813385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).