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

C23H24N6O2 — CID 53199046

IUPAC2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(pyridin-2-ylmethyl)butanamide
SMILESCCC(C(=O)NCc1ccccn1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O
InChIInChI=1S/C23H24N6O2/c1-4-19(22(30)25-14-17-10-8-9-13-24-17)29-23(31)20-16(3)28(18-11-6-5-7-12-18)27-21(20)15(2)26-29/h5-13,19H,4,14H2,1-3H3,(H,25,30)
InChIKeyVAVCZEULDJPEOQ-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.86
Rot. Bonds6

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

2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(pyridin-2-ylmethyl)butanamide (PubChem CID 53199046) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(pyridin-2-ylmethyl)butanamide.

Molecular Properties

Compound Name2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(pyridin-2-ylmethyl)butanamide
PubChem CID53199046
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(pyridin-2-ylmethyl)butanamide
SMILESCCC(C(=O)NCc1ccccn1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O
InChIInChI=1S/C23H24N6O2/c1-4-19(22(30)25-14-17-10-8-9-13-24-17)29-23(31)20-16(3)28(18-11-6-5-7-12-18)27-21(20)15(2)26-29/h5-13,19H,4,14H2,1-3H3,(H,25,30)
InChIKeyVAVCZEULDJPEOQ-UHFFFAOYSA-N
XLogP2.86
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 53090797
(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)-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
(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
(2R)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 92892624
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(4-propan-2-ylphenyl)butanamide
CID 53090827
(2R)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 95075103
(2S)-N-[(2,4-dimethoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 95075100
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-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(furan-2-yl)ethyl]butanamide
CID 20919769

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(pyridin-2-ylmethyl)butanamide?
The IUPAC name of 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(pyridin-2-ylmethyl)butanamide (CID 53199046) is 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(pyridin-2-ylmethyl)butanamide.
What is the SMILES notation for 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(pyridin-2-ylmethyl)butanamide?
The canonical SMILES for 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(pyridin-2-ylmethyl)butanamide is CCC(C(=O)NCc1ccccn1)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-(pyridin-2-ylmethyl)butanamide?
The InChIKey is VAVCZEULDJPEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-4-19(22(30)25-14-17-10-8-9-13-24-17)29-23(31)20-16(3)28(18-11-6-5-7-12-18)27-21(20)15(2)26-29/h5-13,19H,4,14H2,1-3H3,(H,25,30).
What are the key properties of 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(pyridin-2-ylmethyl)butanamide?
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(pyridin-2-ylmethyl)butanamide has a molecular weight of 416.49 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(pyridin-2-ylmethyl)butanamide is sourced from PubChem (CID 53199046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).