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

C19H11Cl2F3N4O3 — CID 21113389

IUPAC6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
SMILESCc1cc(Cl)cc2c(=O)oc(-c3cc(OCC(F)(F)F)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C19H11Cl2F3N4O3/c1-9-5-10(20)6-11-15(9)26-17(31-18(11)29)13-7-14(30-8-19(22,23)24)27-28(13)16-12(21)3-2-4-25-16/h2-7H,8H2,1H3
InChIKeyTZFFLWIYUDVVDE-UHFFFAOYSA-N
MW471.22 g/mol
LogP4.99
Rot. Bonds4

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

6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one (PubChem CID 21113389) has the molecular formula C19H11Cl2F3N4O3 and a molecular weight of 471.22 g/mol. Its IUPAC name is 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
PubChem CID21113389
Molecular FormulaC19H11Cl2F3N4O3
Molecular Weight471.22 g/mol
Exact Mass470.02
IUPAC Name6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
SMILESCc1cc(Cl)cc2c(=O)oc(-c3cc(OCC(F)(F)F)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C19H11Cl2F3N4O3/c1-9-5-10(20)6-11-15(9)26-17(31-18(11)29)13-7-14(30-8-19(22,23)24)27-28(13)16-12(21)3-2-4-25-16/h2-7H,8H2,1H3
InChIKeyTZFFLWIYUDVVDE-UHFFFAOYSA-N
XLogP4.99
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.22
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
The IUPAC name of 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one (CID 21113389) is 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
The canonical SMILES for 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one is Cc1cc(Cl)cc2c(=O)oc(-c3cc(OCC(F)(F)F)nn3-c3ncccc3Cl)nc12.
What is the InChIKey of 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
The InChIKey is TZFFLWIYUDVVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2F3N4O3/c1-9-5-10(20)6-11-15(9)26-17(31-18(11)29)13-7-14(30-8-19(22,23)24)27-28(13)16-12(21)3-2-4-25-16/h2-7H,8H2,1H3.
What are the key properties of 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one has a molecular weight of 471.22 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 21113389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).