2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide

C25H35N7O2 — CID 53090847

IUPAC2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
SMILESCCC(C(=O)NCCCN1CCN(C)CC1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O
InChIInChI=1S/C25H35N7O2/c1-5-21(24(33)26-12-9-13-30-16-14-29(4)15-17-30)32-25(34)22-19(3)31(20-10-7-6-8-11-20)28-23(22)18(2)27-32/h6-8,10-11,21H,5,9,12-17H2,1-4H3,(H,26,33)
InChIKeyGMDHEZVYPCLWPG-UHFFFAOYSA-N
MW465.60 g/mol
LogP1.90
Rot. Bonds8

About 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide

2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide (PubChem CID 53090847) has the molecular formula C25H35N7O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide.

Molecular Properties

Compound Name2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
PubChem CID53090847
Molecular FormulaC25H35N7O2
Molecular Weight465.60 g/mol
Exact Mass465.29
IUPAC Name2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
SMILESCCC(C(=O)NCCCN1CCN(C)CC1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O
InChIInChI=1S/C25H35N7O2/c1-5-21(24(33)26-12-9-13-30-16-14-29(4)15-17-30)32-25(34)22-19(3)31(20-10-7-6-8-11-20)28-23(22)18(2)27-32/h6-8,10-11,21H,5,9,12-17H2,1-4H3,(H,26,33)
InChIKeyGMDHEZVYPCLWPG-UHFFFAOYSA-N
XLogP1.90
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide?
The IUPAC name of 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide (CID 53090847) is 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide.
What is the SMILES notation for 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide?
The canonical SMILES for 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide is CCC(C(=O)NCCCN1CCN(C)CC1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O.
What is the InChIKey of 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide?
The InChIKey is GMDHEZVYPCLWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O2/c1-5-21(24(33)26-12-9-13-30-16-14-29(4)15-17-30)32-25(34)22-19(3)31(20-10-7-6-8-11-20)28-23(22)18(2)27-32/h6-8,10-11,21H,5,9,12-17H2,1-4H3,(H,26,33).
What are the key properties of 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide?
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide has a molecular weight of 465.60 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide is sourced from PubChem (CID 53090847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).