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

C25H27N5O4 — CID 20919771

IUPACN-(3,4-dimethoxyphenyl)-4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide
SMILESCOc1ccc(NC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1OC
InChIInChI=1S/C25H27N5O4/c1-16-23-17(2)30(19-9-6-5-7-10-19)28-24(23)25(32)29(27-16)14-8-11-22(31)26-18-12-13-20(33-3)21(15-18)34-4/h5-7,9-10,12-13,15H,8,11,14H2,1-4H3,(H,26,31)
InChIKeyLVZJIDATHHSZKL-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.64
Rot. Bonds8

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

N-(3,4-dimethoxyphenyl)-4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide (PubChem CID 20919771) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide
PubChem CID20919771
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC NameN-(3,4-dimethoxyphenyl)-4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide
SMILESCOc1ccc(NC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1OC
InChIInChI=1S/C25H27N5O4/c1-16-23-17(2)30(19-9-6-5-7-10-19)28-24(23)25(32)29(27-16)14-8-11-22(31)26-18-12-13-20(33-3)21(15-18)34-4/h5-7,9-10,12-13,15H,8,11,14H2,1-4H3,(H,26,31)
InChIKeyLVZJIDATHHSZKL-UHFFFAOYSA-N
XLogP3.64
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide (CID 20919771) is N-(3,4-dimethoxyphenyl)-4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide is COc1ccc(NC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide?
The InChIKey is LVZJIDATHHSZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-16-23-17(2)30(19-9-6-5-7-10-19)28-24(23)25(32)29(27-16)14-8-11-22(31)26-18-12-13-20(33-3)21(15-18)34-4/h5-7,9-10,12-13,15H,8,11,14H2,1-4H3,(H,26,31).
What are the key properties of N-(3,4-dimethoxyphenyl)-4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide?
N-(3,4-dimethoxyphenyl)-4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide has a molecular weight of 461.52 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide is sourced from PubChem (CID 20919771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).