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

C24H25N5O2 — CID 53090797

IUPACN-benzyl-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
SMILESCCC(C(=O)NCc1ccccc1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O
InChIInChI=1S/C24H25N5O2/c1-4-20(23(30)25-15-18-11-7-5-8-12-18)29-24(31)21-17(3)28(19-13-9-6-10-14-19)27-22(21)16(2)26-29/h5-14,20H,4,15H2,1-3H3,(H,25,30)
InChIKeyKFHWFDOEBWSUTQ-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.47
Rot. Bonds6

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

N-benzyl-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide (PubChem CID 53090797) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is N-benzyl-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide.

Molecular Properties

Compound NameN-benzyl-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
PubChem CID53090797
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC NameN-benzyl-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
SMILESCCC(C(=O)NCc1ccccc1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O
InChIInChI=1S/C24H25N5O2/c1-4-20(23(30)25-15-18-11-7-5-8-12-18)29-24(31)21-17(3)28(19-13-9-6-10-14-19)27-22(21)16(2)26-29/h5-14,20H,4,15H2,1-3H3,(H,25,30)
InChIKeyKFHWFDOEBWSUTQ-UHFFFAOYSA-N
XLogP3.47
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(4-butoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 95075119
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 95075096
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(pyridin-2-ylmethyl)butanamide
CID 53199046
(2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(5-methylfuran-2-yl)methyl]butanamide
CID 95075046
(2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide
CID 95075092
(2S)-N-[(2,4-dimethoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 95075100
(2R)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 95075103
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(4-fluorophenyl)butanamide
CID 53090809
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 53090847
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(4-propan-2-ylphenyl)butanamide
CID 53090827
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-fluorophenyl)methyl]propanamide
CID 53090932
N-benzyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 20919669

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide?
The IUPAC name of N-benzyl-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide (CID 53090797) is N-benzyl-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide.
What is the SMILES notation for N-benzyl-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide?
The canonical SMILES for N-benzyl-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide is CCC(C(=O)NCc1ccccc1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O.
What is the InChIKey of N-benzyl-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide?
The InChIKey is KFHWFDOEBWSUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-4-20(23(30)25-15-18-11-7-5-8-12-18)29-24(31)21-17(3)28(19-13-9-6-10-14-19)27-22(21)16(2)26-29/h5-14,20H,4,15H2,1-3H3,(H,25,30).
What are the key properties of N-benzyl-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide?
N-benzyl-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide has a molecular weight of 415.50 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide is sourced from PubChem (CID 53090797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).