ethyl 1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-3-carboxylate

C23H27N5O4 — CID 20919659

IUPACethyl 1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)Cn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)C1
InChIInChI=1S/C23H27N5O4/c1-4-32-23(31)17-9-8-12-26(13-17)19(29)14-27-22(30)21-20(15(2)24-27)16(3)28(25-21)18-10-6-5-7-11-18/h5-7,10-11,17H,4,8-9,12-14H2,1-3H3
InChIKeyPAEYAQZIWYCZPQ-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.00
Rot. Bonds5

About ethyl 1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-3-carboxylate

ethyl 1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-3-carboxylate (PubChem CID 20919659) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is ethyl 1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-3-carboxylate
PubChem CID20919659
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Nameethyl 1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)Cn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)C1
InChIInChI=1S/C23H27N5O4/c1-4-32-23(31)17-9-8-12-26(13-17)19(29)14-27-22(30)21-20(15(2)24-27)16(3)28(25-21)18-10-6-5-7-11-18/h5-7,10-11,17H,4,8-9,12-14H2,1-3H3
InChIKeyPAEYAQZIWYCZPQ-UHFFFAOYSA-N
XLogP2.00
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3,5-Dimethylpiperidin-1-yl)-(5-methyl-2-phenylpyrazol-3-yl)methanone
CID 5307799
Ethyl 1-(2-{6-[(4-fluorophenyl)methyl]-5,7-dimethyl-1-oxo-1H,2H,6H-pyrrolo[3,4-D]pyridazin-2-YL}acetyl)piperidine-3-carboxylate
CID 16012325
3,4-Dimethyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-2-phenylpyrazolo[3,4-d]pyridazin-7-one
CID 20919651
3,4-Dimethyl-6-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2-phenylpyrazolo[3,4-d]pyridazin-7-one
CID 20919763
1-{4-[3,4-Dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL]butanoyl}piperidine-4-carboxamide
CID 20919953
3,4-Dimethyl-2-(4-methylphenyl)-6-[4-(4-methylpiperidin-1-YL)-4-oxobutyl]-2H,6H,7H-pyrazolo[3,4-D]pyridazin-7-one
CID 20919954
Ethyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
CID 46844770
Ethyl 6-ethyl-3-methyl-2-(2-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
CID 46844772
Ethyl 6-ethyl-3-methyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazine-4-carboxylate
CID 46887209
Ethyl 3-methyl-2-(3-nitrophenyl)-7-oxo-6-propylpyrazolo[3,4-d]pyridazine-4-carboxylate
CID 46887238
3,4-Dimethyl-6-(1-morpholin-4-yl-1-oxobutan-2-yl)-2-phenylpyrazolo[3,4-d]pyridazin-7-one
CID 20919764
N-butyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-ethylacetamide
CID 16022744

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-3-carboxylate (CID 20919659) is ethyl 1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)Cn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)C1.
What is the InChIKey of ethyl 1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-3-carboxylate?
The InChIKey is PAEYAQZIWYCZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-4-32-23(31)17-9-8-12-26(13-17)19(29)14-27-22(30)21-20(15(2)24-27)16(3)28(25-21)18-10-6-5-7-11-18/h5-7,10-11,17H,4,8-9,12-14H2,1-3H3.
What are the key properties of ethyl 1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-3-carboxylate?
ethyl 1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-3-carboxylate has a molecular weight of 437.50 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 20919659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).