ethyl 1-[2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetyl]piperidine-4-carboxylate

C23H27N5O4 — CID 53090714

IUPACethyl 1-[2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)Cn2nc(C)c3nn(-c4ccccc4)c(C)c3c2=O)CC1
InChIInChI=1S/C23H27N5O4/c1-4-32-23(31)17-10-12-26(13-11-17)19(29)14-27-22(30)20-16(3)28(18-8-6-5-7-9-18)25-21(20)15(2)24-27/h5-9,17H,4,10-14H2,1-3H3
InChIKeySRORFNMEHCQUCP-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.00
Rot. Bonds5

About ethyl 1-[2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetyl]piperidine-4-carboxylate

ethyl 1-[2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetyl]piperidine-4-carboxylate (PubChem CID 53090714) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is ethyl 1-[2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetyl]piperidine-4-carboxylate
PubChem CID53090714
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Nameethyl 1-[2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)Cn2nc(C)c3nn(-c4ccccc4)c(C)c3c2=O)CC1
InChIInChI=1S/C23H27N5O4/c1-4-32-23(31)17-10-12-26(13-11-17)19(29)14-27-22(30)20-16(3)28(18-8-6-5-7-9-18)25-21(20)15(2)24-27/h5-9,17H,4,10-14H2,1-3H3
InChIKeySRORFNMEHCQUCP-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

Analyze ethyl 1-[2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]oxyacetyl]piperidine-4-carboxylate
CID 8628629
3,4-dimethyl-6-(2-morpholin-4-yl-2-oxoethyl)-2-phenylpyrazolo[3,4-d]pyridazin-7-one
CID 20919653
N-butan-2-yl-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
CID 46355251
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]acetamide
CID 95074952
ethyl 1-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)acetyl]piperidine-4-carboxylate
CID 122246383
6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-one
CID 20919658
6-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-one
CID 42644421
ethyl 1-(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)piperidine-4-carboxylate
CID 4808931
ethyl 1-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8931236
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 95074940
2-[2-(4-chlorophenyl)-3,7-dimethyl-4-oxopyrazolo[3,4-d]pyridazin-5-yl]acetic acid
CID 53213836
ethyl 1-(4-methoxy-6-oxo-1-phenylpyridazine-3-carbonyl)piperidine-4-carboxylate
CID 8553233

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetyl]piperidine-4-carboxylate (CID 53090714) is ethyl 1-[2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)Cn2nc(C)c3nn(-c4ccccc4)c(C)c3c2=O)CC1.
What is the InChIKey of ethyl 1-[2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetyl]piperidine-4-carboxylate?
The InChIKey is SRORFNMEHCQUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-4-32-23(31)17-10-12-26(13-11-17)19(29)14-27-22(30)20-16(3)28(18-8-6-5-7-9-18)25-21(20)15(2)24-27/h5-9,17H,4,10-14H2,1-3H3.
What are the key properties of ethyl 1-[2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetyl]piperidine-4-carboxylate?
ethyl 1-[2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetyl]piperidine-4-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-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 53090714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).