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

C19H12Cl2F3N5O — CID 10226086

IUPAC6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-N,8-dimethyl-3,1-benzoxazin-4-imine
SMILESC/N=c1/oc(-c2cc(C(F)(F)F)nn2-c2ncccc2Cl)nc2c(C)cc(Cl)cc12
InChIInChI=1S/C19H12Cl2F3N5O/c1-9-6-10(20)7-11-15(9)27-18(30-17(11)25-2)13-8-14(19(22,23)24)28-29(13)16-12(21)4-3-5-26-16/h3-8H,1-2H3/b25-17+
InChIKeyCRYCGVUSMMFXPQ-KOEQRZSOSA-N
MW454.24 g/mol
LogP5.24
Rot. Bonds2

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

6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-N,8-dimethyl-3,1-benzoxazin-4-imine (PubChem CID 10226086) has the molecular formula C19H12Cl2F3N5O and a molecular weight of 454.24 g/mol. Its IUPAC name is 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-N,8-dimethyl-3,1-benzoxazin-4-imine.

Molecular Properties

Compound Name6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-N,8-dimethyl-3,1-benzoxazin-4-imine
PubChem CID10226086
Molecular FormulaC19H12Cl2F3N5O
Molecular Weight454.24 g/mol
Exact Mass453.04
IUPAC Name6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-N,8-dimethyl-3,1-benzoxazin-4-imine
SMILESC/N=c1/oc(-c2cc(C(F)(F)F)nn2-c2ncccc2Cl)nc2c(C)cc(Cl)cc12
InChIInChI=1S/C19H12Cl2F3N5O/c1-9-6-10(20)7-11-15(9)27-18(30-17(11)25-2)13-8-14(19(22,23)24)28-29(13)16-12(21)4-3-5-26-16/h3-8H,1-2H3/b25-17+
InChIKeyCRYCGVUSMMFXPQ-KOEQRZSOSA-N
XLogP5.24
TPSA69.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.24
LogP ≤ 55.24
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,8-dimethyl-3,1-benzoxazin-4-imine?
The IUPAC name of 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-N,8-dimethyl-3,1-benzoxazin-4-imine (CID 10226086) is 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-N,8-dimethyl-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,8-dimethyl-3,1-benzoxazin-4-imine?
The canonical SMILES for 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-N,8-dimethyl-3,1-benzoxazin-4-imine is C/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,8-dimethyl-3,1-benzoxazin-4-imine?
The InChIKey is CRYCGVUSMMFXPQ-KOEQRZSOSA-N. The full InChI is InChI=1S/C19H12Cl2F3N5O/c1-9-6-10(20)7-11-15(9)27-18(30-17(11)25-2)13-8-14(19(22,23)24)28-29(13)16-12(21)4-3-5-26-16/h3-8H,1-2H3/b25-17+.
What are the key properties of 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-N,8-dimethyl-3,1-benzoxazin-4-imine?
6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-N,8-dimethyl-3,1-benzoxazin-4-imine has a molecular weight of 454.24 g/mol, XLogP of 5.24, 2 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,8-dimethyl-3,1-benzoxazin-4-imine is sourced from PubChem (CID 10226086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).