2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)acetamide

C21H20FN5O3 — CID 16847094

IUPAC2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCC(C)c1nn(CC(=O)NCc2ccco2)c(=O)c2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C21H20FN5O3/c1-13(2)19-17-11-24-27(15-7-5-14(22)6-8-15)20(17)21(29)26(25-19)12-18(28)23-10-16-4-3-9-30-16/h3-9,11,13H,10,12H2,1-2H3,(H,23,28)
InChIKeyTUMOIQDUSPNRIS-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.75
Rot. Bonds6

About 2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)acetamide

2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 16847094) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)acetamide
PubChem CID16847094
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCC(C)c1nn(CC(=O)NCc2ccco2)c(=O)c2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C21H20FN5O3/c1-13(2)19-17-11-24-27(15-7-5-14(22)6-8-15)20(17)21(29)26(25-19)12-18(28)23-10-16-4-3-9-30-16/h3-9,11,13H,10,12H2,1-2H3,(H,23,28)
InChIKeyTUMOIQDUSPNRIS-UHFFFAOYSA-N
XLogP2.75
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)acetamide (CID 16847094) is 2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)acetamide is CC(C)c1nn(CC(=O)NCc2ccco2)c(=O)c2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of 2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is TUMOIQDUSPNRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-13(2)19-17-11-24-27(15-7-5-14(22)6-8-15)20(17)21(29)26(25-19)12-18(28)23-10-16-4-3-9-30-16/h3-9,11,13H,10,12H2,1-2H3,(H,23,28).
What are the key properties of 2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)acetamide?
2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 409.42 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 16847094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).