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

C20H14Cl2F3N5O — CID 10226964

IUPAC6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-ethyl-8-methyl-3,1-benzoxazin-4-imine
SMILESCC/N=c1\oc(-c2cc(C(F)(F)F)nn2-c2ncccc2Cl)nc2c(C)cc(Cl)cc12
InChIInChI=1S/C20H14Cl2F3N5O/c1-3-26-18-12-8-11(21)7-10(2)16(12)28-19(31-18)14-9-15(20(23,24)25)29-30(14)17-13(22)5-4-6-27-17/h4-9H,3H2,1-2H3/b26-18-
InChIKeyDEFDNYDOZUXEMX-ITYLOYPMSA-N
MW468.27 g/mol
LogP5.63
Rot. Bonds3

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

6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-ethyl-8-methyl-3,1-benzoxazin-4-imine (PubChem CID 10226964) has the molecular formula C20H14Cl2F3N5O and a molecular weight of 468.27 g/mol. Its IUPAC name is 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-ethyl-8-methyl-3,1-benzoxazin-4-imine.

Molecular Properties

Compound Name6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-ethyl-8-methyl-3,1-benzoxazin-4-imine
PubChem CID10226964
Molecular FormulaC20H14Cl2F3N5O
Molecular Weight468.27 g/mol
Exact Mass467.05
IUPAC Name6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-ethyl-8-methyl-3,1-benzoxazin-4-imine
SMILESCC/N=c1\oc(-c2cc(C(F)(F)F)nn2-c2ncccc2Cl)nc2c(C)cc(Cl)cc12
InChIInChI=1S/C20H14Cl2F3N5O/c1-3-26-18-12-8-11(21)7-10(2)16(12)28-19(31-18)14-9-15(20(23,24)25)29-30(14)17-13(22)5-4-6-27-17/h4-9H,3H2,1-2H3/b26-18-
InChIKeyDEFDNYDOZUXEMX-ITYLOYPMSA-N
XLogP5.63
TPSA69.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.27
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-ethyl-8-methyl-3,1-benzoxazin-4-imine?
The IUPAC name of 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-ethyl-8-methyl-3,1-benzoxazin-4-imine (CID 10226964) is 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-ethyl-8-methyl-3,1-benzoxazin-4-imine.
What is the SMILES notation for 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-ethyl-8-methyl-3,1-benzoxazin-4-imine?
The canonical SMILES for 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-ethyl-8-methyl-3,1-benzoxazin-4-imine is CC/N=c1\oc(-c2cc(C(F)(F)F)nn2-c2ncccc2Cl)nc2c(C)cc(Cl)cc12.
What is the InChIKey of 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-ethyl-8-methyl-3,1-benzoxazin-4-imine?
The InChIKey is DEFDNYDOZUXEMX-ITYLOYPMSA-N. The full InChI is InChI=1S/C20H14Cl2F3N5O/c1-3-26-18-12-8-11(21)7-10(2)16(12)28-19(31-18)14-9-15(20(23,24)25)29-30(14)17-13(22)5-4-6-27-17/h4-9H,3H2,1-2H3/b26-18-.
What are the key properties of 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-ethyl-8-methyl-3,1-benzoxazin-4-imine?
6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-ethyl-8-methyl-3,1-benzoxazin-4-imine has a molecular weight of 468.27 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-ethyl-8-methyl-3,1-benzoxazin-4-imine is sourced from PubChem (CID 10226964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).