3-chloro-5-(4-chloropyrazol-1-yl)-6-(2,6-difluoro-4-hydroxyphenyl)-1-ethylpyridin-2-one;[4-[5-chloro-3-(4-chloropyrazol-1-yl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorophenyl] acetate

C34H24Cl4F4N6O5 — CID 157418801

IUPAC3-chloro-5-(4-chloropyrazol-1-yl)-6-(2,6-difluoro-4-hydroxyphenyl)-1-ethylpyridin-2-one;[4-[5-chloro-3-(4-chloropyrazol-1-yl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorophenyl] acetate
SMILESCCn1c(-c2c(F)cc(O)cc2F)c(-n2cc(Cl)cn2)cc(Cl)c1=O.CCn1c(-c2c(F)cc(OC(C)=O)cc2F)c(-n2cc(Cl)cn2)cc(Cl)c1=O
InChIInChI=1S/C18H13Cl2F2N3O3.C16H11Cl2F2N3O2/c1-3-24-17(16-13(21)4-11(5-14(16)22)28-9(2)26)15(6-12(20)18(24)27)25-8-10(19)7-23-25;1-2-22-15(14-11(19)3-9(24)4-12(14)20)13(5-10(18)16(22)25)23-7-8(17)6-21-23/h4-8H,3H2,1-2H3;3-7,24H,2H2,1H3
InChIKeyBPDYSRGLERAIKY-UHFFFAOYSA-N
MW814.41 g/mol
LogP8.24
Rot. Bonds7

About 3-chloro-5-(4-chloropyrazol-1-yl)-6-(2,6-difluoro-4-hydroxyphenyl)-1-ethylpyridin-2-one;[4-[5-chloro-3-(4-chloropyrazol-1-yl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorophenyl] acetate

3-chloro-5-(4-chloropyrazol-1-yl)-6-(2,6-difluoro-4-hydroxyphenyl)-1-ethylpyridin-2-one;[4-[5-chloro-3-(4-chloropyrazol-1-yl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorophenyl] acetate (PubChem CID 157418801) has the molecular formula C34H24Cl4F4N6O5 and a molecular weight of 814.41 g/mol. Its IUPAC name is 3-chloro-5-(4-chloropyrazol-1-yl)-6-(2,6-difluoro-4-hydroxyphenyl)-1-ethylpyridin-2-one;[4-[5-chloro-3-(4-chloropyrazol-1-yl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorophenyl] acetate.

Molecular Properties

Compound Name3-chloro-5-(4-chloropyrazol-1-yl)-6-(2,6-difluoro-4-hydroxyphenyl)-1-ethylpyridin-2-one;[4-[5-chloro-3-(4-chloropyrazol-1-yl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorophenyl] acetate
PubChem CID157418801
Molecular FormulaC34H24Cl4F4N6O5
Molecular Weight814.41 g/mol
Exact Mass812.05
IUPAC Name3-chloro-5-(4-chloropyrazol-1-yl)-6-(2,6-difluoro-4-hydroxyphenyl)-1-ethylpyridin-2-one;[4-[5-chloro-3-(4-chloropyrazol-1-yl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorophenyl] acetate
SMILESCCn1c(-c2c(F)cc(O)cc2F)c(-n2cc(Cl)cn2)cc(Cl)c1=O.CCn1c(-c2c(F)cc(OC(C)=O)cc2F)c(-n2cc(Cl)cn2)cc(Cl)c1=O
InChIInChI=1S/C18H13Cl2F2N3O3.C16H11Cl2F2N3O2/c1-3-24-17(16-13(21)4-11(5-14(16)22)28-9(2)26)15(6-12(20)18(24)27)25-8-10(19)7-23-25;1-2-22-15(14-11(19)3-9(24)4-12(14)20)13(5-10(18)16(22)25)23-7-8(17)6-21-23/h4-8H,3H2,1-2H3;3-7,24H,2H2,1H3
InChIKeyBPDYSRGLERAIKY-UHFFFAOYSA-N
XLogP8.24
TPSA126.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.41
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 3-chloro-5-(4-chloropyrazol-1-yl)-6-(2,6-difluoro-4-hydroxyphenyl)-1-ethylpyridin-2-one;[4-[5-chloro-3-(4-chloropyrazol-1-yl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorophenyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(4-chloropyrazol-1-yl)-6-(2,6-difluoro-4-hydroxyphenyl)-1-ethylpyridin-2-one;[4-[5-chloro-3-(4-chloropyrazol-1-yl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorophenyl] acetate?
The IUPAC name of 3-chloro-5-(4-chloropyrazol-1-yl)-6-(2,6-difluoro-4-hydroxyphenyl)-1-ethylpyridin-2-one;[4-[5-chloro-3-(4-chloropyrazol-1-yl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorophenyl] acetate (CID 157418801) is 3-chloro-5-(4-chloropyrazol-1-yl)-6-(2,6-difluoro-4-hydroxyphenyl)-1-ethylpyridin-2-one;[4-[5-chloro-3-(4-chloropyrazol-1-yl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorophenyl] acetate.
What is the SMILES notation for 3-chloro-5-(4-chloropyrazol-1-yl)-6-(2,6-difluoro-4-hydroxyphenyl)-1-ethylpyridin-2-one;[4-[5-chloro-3-(4-chloropyrazol-1-yl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorophenyl] acetate?
The canonical SMILES for 3-chloro-5-(4-chloropyrazol-1-yl)-6-(2,6-difluoro-4-hydroxyphenyl)-1-ethylpyridin-2-one;[4-[5-chloro-3-(4-chloropyrazol-1-yl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorophenyl] acetate is CCn1c(-c2c(F)cc(O)cc2F)c(-n2cc(Cl)cn2)cc(Cl)c1=O.CCn1c(-c2c(F)cc(OC(C)=O)cc2F)c(-n2cc(Cl)cn2)cc(Cl)c1=O.
What is the InChIKey of 3-chloro-5-(4-chloropyrazol-1-yl)-6-(2,6-difluoro-4-hydroxyphenyl)-1-ethylpyridin-2-one;[4-[5-chloro-3-(4-chloropyrazol-1-yl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorophenyl] acetate?
The InChIKey is BPDYSRGLERAIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F2N3O3.C16H11Cl2F2N3O2/c1-3-24-17(16-13(21)4-11(5-14(16)22)28-9(2)26)15(6-12(20)18(24)27)25-8-10(19)7-23-25;1-2-22-15(14-11(19)3-9(24)4-12(14)20)13(5-10(18)16(22)25)23-7-8(17)6-21-23/h4-8H,3H2,1-2H3;3-7,24H,2H2,1H3.
What are the key properties of 3-chloro-5-(4-chloropyrazol-1-yl)-6-(2,6-difluoro-4-hydroxyphenyl)-1-ethylpyridin-2-one;[4-[5-chloro-3-(4-chloropyrazol-1-yl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorophenyl] acetate?
3-chloro-5-(4-chloropyrazol-1-yl)-6-(2,6-difluoro-4-hydroxyphenyl)-1-ethylpyridin-2-one;[4-[5-chloro-3-(4-chloropyrazol-1-yl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorophenyl] acetate has a molecular weight of 814.41 g/mol, XLogP of 8.24, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(4-chloropyrazol-1-yl)-6-(2,6-difluoro-4-hydroxyphenyl)-1-ethylpyridin-2-one;[4-[5-chloro-3-(4-chloropyrazol-1-yl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorophenyl] acetate is sourced from PubChem (CID 157418801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).