2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C20H19FN6O2S — CID 30860934

IUPAC2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nnc(C(C)C)c3cnn(-c4ccc(F)cc4)c23)no1
InChIInChI=1S/C20H19FN6O2S/c1-11(2)18-15-9-22-27(14-6-4-13(21)5-7-14)19(15)20(25-24-18)30-10-17(28)23-16-8-12(3)29-26-16/h4-9,11H,10H2,1-3H3,(H,23,26,28)
InChIKeyVAJXLXKSPUGQGJ-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.11
Rot. Bonds6

About 2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 30860934) has the molecular formula C20H19FN6O2S and a molecular weight of 426.48 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID30860934
Molecular FormulaC20H19FN6O2S
Molecular Weight426.48 g/mol
Exact Mass426.13
IUPAC Name2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nnc(C(C)C)c3cnn(-c4ccc(F)cc4)c23)no1
InChIInChI=1S/C20H19FN6O2S/c1-11(2)18-15-9-22-27(14-6-4-13(21)5-7-14)19(15)20(25-24-18)30-10-17(28)23-16-8-12(3)29-26-16/h4-9,11H,10H2,1-3H3,(H,23,26,28)
InChIKeyVAJXLXKSPUGQGJ-UHFFFAOYSA-N
XLogP4.11
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 30860934) is 2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nnc(C(C)C)c3cnn(-c4ccc(F)cc4)c23)no1.
What is the InChIKey of 2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is VAJXLXKSPUGQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O2S/c1-11(2)18-15-9-22-27(14-6-4-13(21)5-7-14)19(15)20(25-24-18)30-10-17(28)23-16-8-12(3)29-26-16/h4-9,11H,10H2,1-3H3,(H,23,26,28).
What are the key properties of 2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 426.48 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 30860934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).