N-[(2-ethoxyphenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide

C29H30N6O3 — CID 50784355

IUPACN-[(2-ethoxyphenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
SMILESCCOc1ccccc1CNC(=O)CCCn1nc(C)c2nn(-c3ccccc3)c(-n3cccc3)c2c1=O
InChIInChI=1S/C29H30N6O3/c1-3-38-24-15-8-7-12-22(24)20-30-25(36)16-11-19-34-29(37)26-27(21(2)31-34)32-35(23-13-5-4-6-14-23)28(26)33-17-9-10-18-33/h4-10,12-15,17-18H,3,11,16,19-20H2,1-2H3,(H,30,36)
InChIKeyYKWRCFIUDDXPIB-UHFFFAOYSA-N
MW510.60 g/mol
LogP4.18
Rot. Bonds10

About N-[(2-ethoxyphenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide

N-[(2-ethoxyphenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide (PubChem CID 50784355) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
PubChem CID50784355
Molecular FormulaC29H30N6O3
Molecular Weight510.60 g/mol
Exact Mass510.24
IUPAC NameN-[(2-ethoxyphenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
SMILESCCOc1ccccc1CNC(=O)CCCn1nc(C)c2nn(-c3ccccc3)c(-n3cccc3)c2c1=O
InChIInChI=1S/C29H30N6O3/c1-3-38-24-15-8-7-12-22(24)20-30-25(36)16-11-19-34-29(37)26-27(21(2)31-34)32-35(23-13-5-4-6-14-23)28(26)33-17-9-10-18-33/h4-10,12-15,17-18H,3,11,16,19-20H2,1-2H3,(H,30,36)
InChIKeyYKWRCFIUDDXPIB-UHFFFAOYSA-N
XLogP4.18
TPSA95.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2-chlorophenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 50784322
4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(2-ethoxyphenyl)methyl]butanamide
CID 20919942
4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 46328024
N-(1,3-benzodioxol-5-ylmethyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 50784354
4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide
CID 50784367
N-[(2-methoxyphenyl)methyl]-2-[7-methyl-2-(4-methylphenyl)-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]acetamide
CID 46350271
4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide
CID 92889540
N-[(2,5-dimethoxyphenyl)methyl]-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
CID 50798836
N-(5-chloro-2-methylphenyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 50784341
N-[(2-ethoxyphenyl)methyl]-3-(7-ethyl-3-methyl-6-oxo-1-phenylpyrazolo[4,5-b]pyrazin-5-yl)propanamide
CID 20961207
ethyl 1-[4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]piperidine-3-carboxylate
CID 50784302
N-(furan-2-ylmethyl)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
CID 46350170

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide?
The IUPAC name of N-[(2-ethoxyphenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide (CID 50784355) is N-[(2-ethoxyphenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide.
What is the SMILES notation for N-[(2-ethoxyphenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide?
The canonical SMILES for N-[(2-ethoxyphenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide is CCOc1ccccc1CNC(=O)CCCn1nc(C)c2nn(-c3ccccc3)c(-n3cccc3)c2c1=O.
What is the InChIKey of N-[(2-ethoxyphenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide?
The InChIKey is YKWRCFIUDDXPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-3-38-24-15-8-7-12-22(24)20-30-25(36)16-11-19-34-29(37)26-27(21(2)31-34)32-35(23-13-5-4-6-14-23)28(26)33-17-9-10-18-33/h4-10,12-15,17-18H,3,11,16,19-20H2,1-2H3,(H,30,36).
What are the key properties of N-[(2-ethoxyphenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide?
N-[(2-ethoxyphenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide has a molecular weight of 510.60 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide is sourced from PubChem (CID 50784355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).