1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide

C25H28N6O2S — CID 20920433

IUPAC1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
SMILESCOc1ccc(-n2nc3c(N4CCC(C(=O)NCc5cccs5)CC4)nnc(C)c3c2C)cc1
InChIInChI=1S/C25H28N6O2S/c1-16-22-17(2)31(19-6-8-20(33-3)9-7-19)29-23(22)24(28-27-16)30-12-10-18(11-13-30)25(32)26-15-21-5-4-14-34-21/h4-9,14,18H,10-13,15H2,1-3H3,(H,26,32)
InChIKeyOBTYOWKDWWOQEU-UHFFFAOYSA-N
MW476.61 g/mol
LogP4.04
Rot. Bonds6

About 1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide

1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 20920433) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
PubChem CID20920433
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC Name1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
SMILESCOc1ccc(-n2nc3c(N4CCC(C(=O)NCc5cccs5)CC4)nnc(C)c3c2C)cc1
InChIInChI=1S/C25H28N6O2S/c1-16-22-17(2)31(19-6-8-20(33-3)9-7-19)29-23(22)24(28-27-16)30-12-10-18(11-13-30)25(32)26-15-21-5-4-14-34-21/h4-9,14,18H,10-13,15H2,1-3H3,(H,26,32)
InChIKeyOBTYOWKDWWOQEU-UHFFFAOYSA-N
XLogP4.04
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 20920252
N-benzyl-1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxamide
CID 20920416
1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 20920444
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 20920341
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-pentylpiperidine-4-carboxamide
CID 134516412
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[(2R)-2-phenylpropyl]piperidine-4-carboxamide
CID 92691630
1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 20920448
(3R)-N-(3-ethoxypropyl)-1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide
CID 92691684
1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 20920398
N-[5-(dimethylamino)pentyl]-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxamide
CID 134516018
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 20920264
1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 22519605

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide (CID 20920433) is 1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide is COc1ccc(-n2nc3c(N4CCC(C(=O)NCc5cccs5)CC4)nnc(C)c3c2C)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide?
The InChIKey is OBTYOWKDWWOQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-16-22-17(2)31(19-6-8-20(33-3)9-7-19)29-23(22)24(28-27-16)30-12-10-18(11-13-30)25(32)26-15-21-5-4-14-34-21/h4-9,14,18H,10-13,15H2,1-3H3,(H,26,32).
What are the key properties of 1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide?
1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 476.61 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 20920433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).