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

C19H10Cl2F3N3O2 — CID 66854568

IUPAC6-chloro-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
SMILESCc1cc(Cl)cc2c(=O)oc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)nc12
InChIInChI=1S/C19H10Cl2F3N3O2/c1-9-6-10(20)7-11-16(9)25-17(29-18(11)28)14-8-15(19(22,23)24)26-27(14)13-5-3-2-4-12(13)21/h2-8H,1H3
InChIKeyOHNVAZZDLYLFRW-UHFFFAOYSA-N
MW440.21 g/mol
LogP5.67
Rot. Bonds2

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

6-chloro-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one (PubChem CID 66854568) has the molecular formula C19H10Cl2F3N3O2 and a molecular weight of 440.21 g/mol. Its IUPAC name is 6-chloro-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6-chloro-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
PubChem CID66854568
Molecular FormulaC19H10Cl2F3N3O2
Molecular Weight440.21 g/mol
Exact Mass439.01
IUPAC Name6-chloro-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
SMILESCc1cc(Cl)cc2c(=O)oc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)nc12
InChIInChI=1S/C19H10Cl2F3N3O2/c1-9-6-10(20)7-11-16(9)25-17(29-18(11)28)14-8-15(19(22,23)24)26-27(14)13-5-3-2-4-12(13)21/h2-8H,1H3
InChIKeyOHNVAZZDLYLFRW-UHFFFAOYSA-N
XLogP5.67
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.21
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
The IUPAC name of 6-chloro-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one (CID 66854568) is 6-chloro-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 6-chloro-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
The canonical SMILES for 6-chloro-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one is Cc1cc(Cl)cc2c(=O)oc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)nc12.
What is the InChIKey of 6-chloro-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
The InChIKey is OHNVAZZDLYLFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl2F3N3O2/c1-9-6-10(20)7-11-16(9)25-17(29-18(11)28)14-8-15(19(22,23)24)26-27(14)13-5-3-2-4-12(13)21/h2-8H,1H3.
What are the key properties of 6-chloro-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
6-chloro-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one has a molecular weight of 440.21 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 66854568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).