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

C25H27N5O3 — CID 20919784

IUPAC4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(4-ethoxyphenyl)butanamide
SMILESCCOc1ccc(NC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1
InChIInChI=1S/C25H27N5O3/c1-4-33-21-14-12-19(13-15-21)26-22(31)11-8-16-29-25(32)24-23(17(2)27-29)18(3)30(28-24)20-9-6-5-7-10-20/h5-7,9-10,12-15H,4,8,11,16H2,1-3H3,(H,26,31)
InChIKeyBZRWSBPFUSXQMN-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.02
Rot. Bonds8

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

4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(4-ethoxyphenyl)butanamide (PubChem CID 20919784) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(4-ethoxyphenyl)butanamide.

Molecular Properties

Compound Name4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(4-ethoxyphenyl)butanamide
PubChem CID20919784
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(4-ethoxyphenyl)butanamide
SMILESCCOc1ccc(NC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1
InChIInChI=1S/C25H27N5O3/c1-4-33-21-14-12-19(13-15-21)26-22(31)11-8-16-29-25(32)24-23(17(2)27-29)18(3)30(28-24)20-9-6-5-7-10-20/h5-7,9-10,12-15H,4,8,11,16H2,1-3H3,(H,26,31)
InChIKeyBZRWSBPFUSXQMN-UHFFFAOYSA-N
XLogP4.02
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(4-ethoxyphenyl)butanamide?
The IUPAC name of 4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(4-ethoxyphenyl)butanamide (CID 20919784) is 4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(4-ethoxyphenyl)butanamide.
What is the SMILES notation for 4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(4-ethoxyphenyl)butanamide?
The canonical SMILES for 4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(4-ethoxyphenyl)butanamide is CCOc1ccc(NC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1.
What is the InChIKey of 4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(4-ethoxyphenyl)butanamide?
The InChIKey is BZRWSBPFUSXQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-4-33-21-14-12-19(13-15-21)26-22(31)11-8-16-29-25(32)24-23(17(2)27-29)18(3)30(28-24)20-9-6-5-7-10-20/h5-7,9-10,12-15H,4,8,11,16H2,1-3H3,(H,26,31).
What are the key properties of 4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(4-ethoxyphenyl)butanamide?
4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(4-ethoxyphenyl)butanamide has a molecular weight of 445.52 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(4-ethoxyphenyl)butanamide is sourced from PubChem (CID 20919784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).