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

C24H25N5O3 — CID 20919773

IUPAC4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(4-methoxyphenyl)butanamide
SMILESCOc1ccc(NC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1
InChIInChI=1S/C24H25N5O3/c1-16-22-17(2)29(19-8-5-4-6-9-19)27-23(22)24(31)28(26-16)15-7-10-21(30)25-18-11-13-20(32-3)14-12-18/h4-6,8-9,11-14H,7,10,15H2,1-3H3,(H,25,30)
InChIKeyNEHXJJXAVMNOOS-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.63
Rot. Bonds7

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

4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(4-methoxyphenyl)butanamide (PubChem CID 20919773) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(4-methoxyphenyl)butanamide.

Molecular Properties

Compound Name4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(4-methoxyphenyl)butanamide
PubChem CID20919773
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(4-methoxyphenyl)butanamide
SMILESCOc1ccc(NC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1
InChIInChI=1S/C24H25N5O3/c1-16-22-17(2)29(19-8-5-4-6-9-19)27-23(22)24(31)28(26-16)15-7-10-21(30)25-18-11-13-20(32-3)14-12-18/h4-6,8-9,11-14H,7,10,15H2,1-3H3,(H,25,30)
InChIKeyNEHXJJXAVMNOOS-UHFFFAOYSA-N
XLogP3.63
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.63
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-methoxyphenyl)butanamide?
The IUPAC name of 4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(4-methoxyphenyl)butanamide (CID 20919773) is 4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(4-methoxyphenyl)butanamide.
What is the SMILES notation for 4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(4-methoxyphenyl)butanamide?
The canonical SMILES for 4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(4-methoxyphenyl)butanamide is COc1ccc(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-methoxyphenyl)butanamide?
The InChIKey is NEHXJJXAVMNOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-16-22-17(2)29(19-8-5-4-6-9-19)27-23(22)24(31)28(26-16)15-7-10-21(30)25-18-11-13-20(32-3)14-12-18/h4-6,8-9,11-14H,7,10,15H2,1-3H3,(H,25,30).
What are the key properties of 4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(4-methoxyphenyl)butanamide?
4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(4-methoxyphenyl)butanamide has a molecular weight of 431.50 g/mol, XLogP of 3.63, 7 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-methoxyphenyl)butanamide is sourced from PubChem (CID 20919773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).