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

C19H11ClF3N3O2 — CID 66854286

IUPAC6-chloro-8-methyl-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one
SMILESCc1cc(Cl)cc2c(=O)oc(-c3cc(C(F)(F)F)nn3-c3ccccc3)nc12
InChIInChI=1S/C19H11ClF3N3O2/c1-10-7-11(20)8-13-16(10)24-17(28-18(13)27)14-9-15(19(21,22)23)25-26(14)12-5-3-2-4-6-12/h2-9H,1H3
InChIKeyHJDHMOWWTYLTAW-UHFFFAOYSA-N
MW405.76 g/mol
LogP5.02
Rot. Bonds2

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

6-chloro-8-methyl-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one (PubChem CID 66854286) has the molecular formula C19H11ClF3N3O2 and a molecular weight of 405.76 g/mol. Its IUPAC name is 6-chloro-8-methyl-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6-chloro-8-methyl-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one
PubChem CID66854286
Molecular FormulaC19H11ClF3N3O2
Molecular Weight405.76 g/mol
Exact Mass405.05
IUPAC Name6-chloro-8-methyl-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one
SMILESCc1cc(Cl)cc2c(=O)oc(-c3cc(C(F)(F)F)nn3-c3ccccc3)nc12
InChIInChI=1S/C19H11ClF3N3O2/c1-10-7-11(20)8-13-16(10)24-17(28-18(13)27)14-9-15(19(21,22)23)25-26(14)12-5-3-2-4-6-12/h2-9H,1H3
InChIKeyHJDHMOWWTYLTAW-UHFFFAOYSA-N
XLogP5.02
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.76
LogP ≤ 55.02
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-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one?
The IUPAC name of 6-chloro-8-methyl-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one (CID 66854286) is 6-chloro-8-methyl-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 6-chloro-8-methyl-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one?
The canonical SMILES for 6-chloro-8-methyl-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one is Cc1cc(Cl)cc2c(=O)oc(-c3cc(C(F)(F)F)nn3-c3ccccc3)nc12.
What is the InChIKey of 6-chloro-8-methyl-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one?
The InChIKey is HJDHMOWWTYLTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N3O2/c1-10-7-11(20)8-13-16(10)24-17(28-18(13)27)14-9-15(19(21,22)23)25-26(14)12-5-3-2-4-6-12/h2-9H,1H3.
What are the key properties of 6-chloro-8-methyl-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one?
6-chloro-8-methyl-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one has a molecular weight of 405.76 g/mol, XLogP of 5.02, 2 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-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 66854286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).