N-(3,5-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide

C27H30N6O — CID 20920237

IUPACN-(3,5-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide
SMILESCc1cc(C)cc(NC(=O)C2CCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)CC2)c1
InChIInChI=1S/C27H30N6O/c1-17-14-18(2)16-22(15-17)28-27(34)21-10-12-32(13-11-21)26-25-24(19(3)29-30-26)20(4)33(31-25)23-8-6-5-7-9-23/h5-9,14-16,21H,10-13H2,1-4H3,(H,28,34)
InChIKeyNQDWFPDFSFYEOR-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.90
Rot. Bonds4

About N-(3,5-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide

N-(3,5-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide (PubChem CID 20920237) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide
PubChem CID20920237
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC NameN-(3,5-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide
SMILESCc1cc(C)cc(NC(=O)C2CCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)CC2)c1
InChIInChI=1S/C27H30N6O/c1-17-14-18(2)16-22(15-17)28-27(34)21-10-12-32(13-11-21)26-25-24(19(3)29-30-26)20(4)33(31-25)23-8-6-5-7-9-23/h5-9,14-16,21H,10-13H2,1-4H3,(H,28,34)
InChIKeyNQDWFPDFSFYEOR-UHFFFAOYSA-N
XLogP4.90
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-2-methylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide
CID 20920224
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(1-phenylethyl)piperidine-4-carboxamide
CID 20920230
N-(3,5-dimethoxyphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide
CID 20920558
1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-methylphenyl)piperidine-4-carboxamide
CID 20920377
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[(2R)-2-phenylpropyl]piperidine-4-carboxamide
CID 92691630
(3S)-N-(3,4-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide
CID 92691829
[1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 20920285
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 20920252
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 20920264
4-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 20943284
(3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 92691796
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide
CID 92691632

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide (CID 20920237) is N-(3,5-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide is Cc1cc(C)cc(NC(=O)C2CCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)CC2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide?
The InChIKey is NQDWFPDFSFYEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-17-14-18(2)16-22(15-17)28-27(34)21-10-12-32(13-11-21)26-25-24(19(3)29-30-26)20(4)33(31-25)23-8-6-5-7-9-23/h5-9,14-16,21H,10-13H2,1-4H3,(H,28,34).
What are the key properties of N-(3,5-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide?
N-(3,5-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide has a molecular weight of 454.58 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide is sourced from PubChem (CID 20920237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).