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

C18H15FN6O2S — CID 30860876

IUPAC2-[1-(4-fluorophenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nnc(C)c3cnn(-c4ccc(F)cc4)c23)no1
InChIInChI=1S/C18H15FN6O2S/c1-10-7-15(24-27-10)21-16(26)9-28-18-17-14(11(2)22-23-18)8-20-25(17)13-5-3-12(19)4-6-13/h3-8H,9H2,1-2H3,(H,21,24,26)
InChIKeyUQHQEOSGIRQCBD-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.29
Rot. Bonds5

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

2-[1-(4-fluorophenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 30860876) has the molecular formula C18H15FN6O2S and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID30860876
Molecular FormulaC18H15FN6O2S
Molecular Weight398.42 g/mol
Exact Mass398.10
IUPAC Name2-[1-(4-fluorophenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nnc(C)c3cnn(-c4ccc(F)cc4)c23)no1
InChIInChI=1S/C18H15FN6O2S/c1-10-7-15(24-27-10)21-16(26)9-28-18-17-14(11(2)22-23-18)8-20-25(17)13-5-3-12(19)4-6-13/h3-8H,9H2,1-2H3,(H,21,24,26)
InChIKeyUQHQEOSGIRQCBD-UHFFFAOYSA-N
XLogP3.29
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.29
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-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[1-(4-fluorophenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 30860876) is 2-[1-(4-fluorophenyl)-4-methylpyrazolo[3,4-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-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[1-(4-fluorophenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nnc(C)c3cnn(-c4ccc(F)cc4)c23)no1.
What is the InChIKey of 2-[1-(4-fluorophenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is UQHQEOSGIRQCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6O2S/c1-10-7-15(24-27-10)21-16(26)9-28-18-17-14(11(2)22-23-18)8-20-25(17)13-5-3-12(19)4-6-13/h3-8H,9H2,1-2H3,(H,21,24,26).
What are the key properties of 2-[1-(4-fluorophenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[1-(4-fluorophenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 398.42 g/mol, XLogP of 3.29, 5 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-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 30860876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).