2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(furan-2-ylmethyl)butanamide

C22H23N5O3 — CID 20919745

IUPAC2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(furan-2-ylmethyl)butanamide
SMILESCCC(C(=O)NCc1ccco1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O
InChIInChI=1S/C22H23N5O3/c1-4-18(21(28)23-13-17-11-8-12-30-17)27-22(29)20-19(14(2)24-27)15(3)26(25-20)16-9-6-5-7-10-16/h5-12,18H,4,13H2,1-3H3,(H,23,28)
InChIKeyAWLBBSDUWOHVRH-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.06
Rot. Bonds6

About 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(furan-2-ylmethyl)butanamide

2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(furan-2-ylmethyl)butanamide (PubChem CID 20919745) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(furan-2-ylmethyl)butanamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(furan-2-ylmethyl)butanamide
PubChem CID20919745
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(furan-2-ylmethyl)butanamide
SMILESCCC(C(=O)NCc1ccco1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O
InChIInChI=1S/C22H23N5O3/c1-4-18(21(28)23-13-17-11-8-12-30-17)27-22(29)20-19(14(2)24-27)15(3)26(25-20)16-9-6-5-7-10-16/h5-12,18H,4,13H2,1-3H3,(H,23,28)
InChIKeyAWLBBSDUWOHVRH-UHFFFAOYSA-N
XLogP3.06
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(furan-2-ylmethyl)butanamide?
The IUPAC name of 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(furan-2-ylmethyl)butanamide (CID 20919745) is 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(furan-2-ylmethyl)butanamide.
What is the SMILES notation for 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(furan-2-ylmethyl)butanamide?
The canonical SMILES for 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(furan-2-ylmethyl)butanamide is CCC(C(=O)NCc1ccco1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O.
What is the InChIKey of 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(furan-2-ylmethyl)butanamide?
The InChIKey is AWLBBSDUWOHVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-4-18(21(28)23-13-17-11-8-12-30-17)27-22(29)20-19(14(2)24-27)15(3)26(25-20)16-9-6-5-7-10-16/h5-12,18H,4,13H2,1-3H3,(H,23,28).
What are the key properties of 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(furan-2-ylmethyl)butanamide?
2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(furan-2-ylmethyl)butanamide has a molecular weight of 405.46 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(furan-2-ylmethyl)butanamide is sourced from PubChem (CID 20919745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).