1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-3-carboxamide

C21H26N6O — CID 20920524

IUPAC1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)C1CCCN(c2nnc(C)c3c(C)n(-c4ccc(C)cc4)nc23)C1
InChIInChI=1S/C21H26N6O/c1-13-7-9-17(10-8-13)27-15(3)18-14(2)23-24-20(19(18)25-27)26-11-5-6-16(12-26)21(28)22-4/h7-10,16H,5-6,11-12H2,1-4H3,(H,22,28)
InChIKeyDSGQXSWGJCTXKU-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.70
Rot. Bonds3

About 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-3-carboxamide

1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-3-carboxamide (PubChem CID 20920524) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-3-carboxamide
PubChem CID20920524
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)C1CCCN(c2nnc(C)c3c(C)n(-c4ccc(C)cc4)nc23)C1
InChIInChI=1S/C21H26N6O/c1-13-7-9-17(10-8-13)27-15(3)18-14(2)23-24-20(19(18)25-27)26-11-5-6-16(12-26)21(28)22-4/h7-10,16H,5-6,11-12H2,1-4H3,(H,22,28)
InChIKeyDSGQXSWGJCTXKU-UHFFFAOYSA-N
XLogP2.70
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide
CID 134516295
N-benzyl-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide
CID 20920511
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide
CID 20920522
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(4-ethoxyphenyl)methyl]piperidine-3-carboxamide
CID 20920529
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
CID 20920517
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide
CID 20920527
(3R)-N-[(2R)-butan-2-yl]-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide
CID 92691700
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 20920581
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide
CID 20920606
(3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 92691840
(3R)-N-[2-(diethylamino)ethyl]-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide
CID 92691820
(3S)-N-(3,4-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide
CID 92691829

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-3-carboxamide?
The IUPAC name of 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-3-carboxamide (CID 20920524) is 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-3-carboxamide is CNC(=O)C1CCCN(c2nnc(C)c3c(C)n(-c4ccc(C)cc4)nc23)C1.
What is the InChIKey of 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-3-carboxamide?
The InChIKey is DSGQXSWGJCTXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-13-7-9-17(10-8-13)27-15(3)18-14(2)23-24-20(19(18)25-27)26-11-5-6-16(12-26)21(28)22-4/h7-10,16H,5-6,11-12H2,1-4H3,(H,22,28).
What are the key properties of 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-3-carboxamide?
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-3-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 20920524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).