ethyl 1-[4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]piperidine-3-carboxylate

C28H32N6O4 — CID 50784302

IUPACethyl 1-[4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCCn2nc(C)c3nn(-c4ccccc4)c(-n4cccc4)c3c2=O)C1
InChIInChI=1S/C28H32N6O4/c1-3-38-28(37)21-11-9-17-32(19-21)23(35)14-10-18-33-27(36)24-25(20(2)29-33)30-34(22-12-5-4-6-13-22)26(24)31-15-7-8-16-31/h4-8,12-13,15-16,21H,3,9-11,14,17-19H2,1-2H3
InChIKeyKZSHNOTVUCPHIJ-UHFFFAOYSA-N
MW516.60 g/mol
LogP3.26
Rot. Bonds8

About ethyl 1-[4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]piperidine-3-carboxylate

ethyl 1-[4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]piperidine-3-carboxylate (PubChem CID 50784302) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is ethyl 1-[4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]piperidine-3-carboxylate
PubChem CID50784302
Molecular FormulaC28H32N6O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC Nameethyl 1-[4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCCn2nc(C)c3nn(-c4ccccc4)c(-n4cccc4)c3c2=O)C1
InChIInChI=1S/C28H32N6O4/c1-3-38-28(37)21-11-9-17-32(19-21)23(35)14-10-18-33-27(36)24-25(20(2)29-33)30-34(22-12-5-4-6-13-22)26(24)31-15-7-8-16-31/h4-8,12-13,15-16,21H,3,9-11,14,17-19H2,1-2H3
InChIKeyKZSHNOTVUCPHIJ-UHFFFAOYSA-N
XLogP3.26
TPSA104.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]piperidine-3-carboxylate with MolForge

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Related Compounds

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
ethyl 1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 20914930
ethyl 1-[2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetyl]piperidine-4-carboxylate
CID 53090714
N-[(2-ethoxyphenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 50784355
2-(4-fluorophenyl)-7-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-4-one
CID 46350291
ethyl (3R)-1-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 92706233
ethyl 1-[3-(2-methylimidazo[1,2-a]pyridin-3-yl)propanoyl]piperidine-3-carboxylate
CID 84565211
ethyl 1-[2-(N-methylanilino)acetyl]piperidine-3-carboxylate
CID 78782540
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
ethyl 1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidine-3-carboxylate
CID 46532056
ethyl (3R)-1-[3-(2,3-dimethoxyphenyl)propanoyl]piperidine-3-carboxylate
CID 94014719
2-[3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19494067

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]piperidine-3-carboxylate?
The IUPAC name of 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) is ethyl 1-[4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CCCn2nc(C)c3nn(-c4ccccc4)c(-n4cccc4)c3c2=O)C1.
What is the InChIKey of ethyl 1-[4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]piperidine-3-carboxylate?
The InChIKey is KZSHNOTVUCPHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-3-38-28(37)21-11-9-17-32(19-21)23(35)14-10-18-33-27(36)24-25(20(2)29-33)30-34(22-12-5-4-6-13-22)26(24)31-15-7-8-16-31/h4-8,12-13,15-16,21H,3,9-11,14,17-19H2,1-2H3.
What are the key properties of ethyl 1-[4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]piperidine-3-carboxylate?
ethyl 1-[4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]piperidine-3-carboxylate has a molecular weight of 516.60 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 50784302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).