6-[1-(2,6-dichlorophenyl)-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine;1-(2,4-difluorophenyl)-2-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone

C39H30Cl2F4N10O — CID 158379063

IUPAC6-[1-(2,6-dichlorophenyl)-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine;1-(2,4-difluorophenyl)-2-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone
SMILESCC(C)c1nnc2ccc(-c3cn(-c4c(Cl)cccc4Cl)nc3-c3ccc(F)cc3F)nn12.CC(C)c1nnc2ccc(CC(=O)c3ccc(F)cc3F)nn12
InChIInChI=1S/C23H16Cl2F2N6.C16H14F2N4O/c1-12(2)23-29-28-20-9-8-19(30-33(20)23)15-11-32(22-16(24)4-3-5-17(22)25)31-21(15)14-7-6-13(26)10-18(14)27;1-9(2)16-20-19-15-6-4-11(21-22(15)16)8-14(23)12-5-3-10(17)7-13(12)18/h3-12H,1-2H3;3-7,9H,8H2,1-2H3
InChIKeyGVOHPNCCIAEWFT-UHFFFAOYSA-N
MW801.64 g/mol
LogP9.30
Rot. Bonds8

About 6-[1-(2,6-dichlorophenyl)-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine;1-(2,4-difluorophenyl)-2-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone

6-[1-(2,6-dichlorophenyl)-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine;1-(2,4-difluorophenyl)-2-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone (PubChem CID 158379063) has the molecular formula C39H30Cl2F4N10O and a molecular weight of 801.64 g/mol. Its IUPAC name is 6-[1-(2,6-dichlorophenyl)-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine;1-(2,4-difluorophenyl)-2-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone.

Molecular Properties

Compound Name6-[1-(2,6-dichlorophenyl)-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine;1-(2,4-difluorophenyl)-2-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone
PubChem CID158379063
Molecular FormulaC39H30Cl2F4N10O
Molecular Weight801.64 g/mol
Exact Mass800.19
IUPAC Name6-[1-(2,6-dichlorophenyl)-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine;1-(2,4-difluorophenyl)-2-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone
SMILESCC(C)c1nnc2ccc(-c3cn(-c4c(Cl)cccc4Cl)nc3-c3ccc(F)cc3F)nn12.CC(C)c1nnc2ccc(CC(=O)c3ccc(F)cc3F)nn12
InChIInChI=1S/C23H16Cl2F2N6.C16H14F2N4O/c1-12(2)23-29-28-20-9-8-19(30-33(20)23)15-11-32(22-16(24)4-3-5-17(22)25)31-21(15)14-7-6-13(26)10-18(14)27;1-9(2)16-20-19-15-6-4-11(21-22(15)16)8-14(23)12-5-3-10(17)7-13(12)18/h3-12H,1-2H3;3-7,9H,8H2,1-2H3
InChIKeyGVOHPNCCIAEWFT-UHFFFAOYSA-N
XLogP9.30
TPSA121.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.64
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 6-[1-(2,6-dichlorophenyl)-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine;1-(2,4-difluorophenyl)-2-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,6-dichlorophenyl)-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine;1-(2,4-difluorophenyl)-2-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone?
The IUPAC name of 6-[1-(2,6-dichlorophenyl)-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine;1-(2,4-difluorophenyl)-2-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone (CID 158379063) is 6-[1-(2,6-dichlorophenyl)-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine;1-(2,4-difluorophenyl)-2-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone.
What is the SMILES notation for 6-[1-(2,6-dichlorophenyl)-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine;1-(2,4-difluorophenyl)-2-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone?
The canonical SMILES for 6-[1-(2,6-dichlorophenyl)-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine;1-(2,4-difluorophenyl)-2-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone is CC(C)c1nnc2ccc(-c3cn(-c4c(Cl)cccc4Cl)nc3-c3ccc(F)cc3F)nn12.CC(C)c1nnc2ccc(CC(=O)c3ccc(F)cc3F)nn12.
What is the InChIKey of 6-[1-(2,6-dichlorophenyl)-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine;1-(2,4-difluorophenyl)-2-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone?
The InChIKey is GVOHPNCCIAEWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F2N6.C16H14F2N4O/c1-12(2)23-29-28-20-9-8-19(30-33(20)23)15-11-32(22-16(24)4-3-5-17(22)25)31-21(15)14-7-6-13(26)10-18(14)27;1-9(2)16-20-19-15-6-4-11(21-22(15)16)8-14(23)12-5-3-10(17)7-13(12)18/h3-12H,1-2H3;3-7,9H,8H2,1-2H3.
What are the key properties of 6-[1-(2,6-dichlorophenyl)-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine;1-(2,4-difluorophenyl)-2-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone?
6-[1-(2,6-dichlorophenyl)-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine;1-(2,4-difluorophenyl)-2-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone has a molecular weight of 801.64 g/mol, XLogP of 9.30, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,6-dichlorophenyl)-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine;1-(2,4-difluorophenyl)-2-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone is sourced from PubChem (CID 158379063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).