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

C23H25N5O3 — CID 95075046

IUPAC(2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(5-methylfuran-2-yl)methyl]butanamide
SMILESCC[C@@H](C(=O)NCc1ccc(C)o1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O
InChIInChI=1S/C23H25N5O3/c1-5-19(22(29)24-13-18-12-11-14(2)31-18)28-23(30)20-16(4)27(17-9-7-6-8-10-17)26-21(20)15(3)25-28/h6-12,19H,5,13H2,1-4H3,(H,24,29)/t19-/m0/s1
InChIKeyGAGOZBSFEKKBMA-IBGZPJMESA-N
MW419.49 g/mol
LogP3.37
Rot. Bonds6

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

(2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(5-methylfuran-2-yl)methyl]butanamide (PubChem CID 95075046) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is (2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(5-methylfuran-2-yl)methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(5-methylfuran-2-yl)methyl]butanamide
PubChem CID95075046
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name(2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(5-methylfuran-2-yl)methyl]butanamide
SMILESCC[C@@H](C(=O)NCc1ccc(C)o1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O
InChIInChI=1S/C23H25N5O3/c1-5-19(22(29)24-13-18-12-11-14(2)31-18)28-23(30)20-16(4)27(17-9-7-6-8-10-17)26-21(20)15(3)25-28/h6-12,19H,5,13H2,1-4H3,(H,24,29)/t19-/m0/s1
InChIKeyGAGOZBSFEKKBMA-IBGZPJMESA-N
XLogP3.37
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.37
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
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(pyridin-2-ylmethyl)butanamide
CID 53199046
(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
(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-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(furan-2-yl)ethyl]butanamide
CID 20919769
(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
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
(2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide
CID 92691478

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(5-methylfuran-2-yl)methyl]butanamide?
The IUPAC name of (2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(5-methylfuran-2-yl)methyl]butanamide (CID 95075046) is (2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(5-methylfuran-2-yl)methyl]butanamide.
What is the SMILES notation for (2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(5-methylfuran-2-yl)methyl]butanamide?
The canonical SMILES for (2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(5-methylfuran-2-yl)methyl]butanamide is CC[C@@H](C(=O)NCc1ccc(C)o1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O.
What is the InChIKey of (2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(5-methylfuran-2-yl)methyl]butanamide?
The InChIKey is GAGOZBSFEKKBMA-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25N5O3/c1-5-19(22(29)24-13-18-12-11-14(2)31-18)28-23(30)20-16(4)27(17-9-7-6-8-10-17)26-21(20)15(3)25-28/h6-12,19H,5,13H2,1-4H3,(H,24,29)/t19-/m0/s1.
What are the key properties of (2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(5-methylfuran-2-yl)methyl]butanamide?
(2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(5-methylfuran-2-yl)methyl]butanamide has a molecular weight of 419.49 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(5-methylfuran-2-yl)methyl]butanamide is sourced from PubChem (CID 95075046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).