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

C25H34N6O — CID 134516412

IUPAC1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-pentylpiperidine-4-carboxamide
SMILESCCCCCNC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccc(C)cc4)nc23)CC1
InChIInChI=1S/C25H34N6O/c1-5-6-7-14-26-25(32)20-12-15-30(16-13-20)24-23-22(18(3)27-28-24)19(4)31(29-23)21-10-8-17(2)9-11-21/h8-11,20H,5-7,12-16H2,1-4H3,(H,26,32)
InChIKeyICAJBGBCTUGUJJ-UHFFFAOYSA-N
MW434.59 g/mol
LogP4.26
Rot. Bonds7

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

1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-pentylpiperidine-4-carboxamide (PubChem CID 134516412) has the molecular formula C25H34N6O and a molecular weight of 434.59 g/mol. Its IUPAC name is 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-pentylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-pentylpiperidine-4-carboxamide
PubChem CID134516412
Molecular FormulaC25H34N6O
Molecular Weight434.59 g/mol
Exact Mass434.28
IUPAC Name1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-pentylpiperidine-4-carboxamide
SMILESCCCCCNC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccc(C)cc4)nc23)CC1
InChIInChI=1S/C25H34N6O/c1-5-6-7-14-26-25(32)20-12-15-30(16-13-20)24-23-22(18(3)27-28-24)19(4)31(29-23)21-10-8-17(2)9-11-21/h8-11,20H,5-7,12-16H2,1-4H3,(H,26,32)
InChIKeyICAJBGBCTUGUJJ-UHFFFAOYSA-N
XLogP4.26
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 20920341
1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 20920398
[1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 20920358
(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
(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(diethylamino)propyl]piperidine-3-carboxamide
CID 92691707
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
N-butyl-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-4-carboxamide
CID 20920410
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[(2R)-2-phenylpropyl]piperidine-4-carboxamide
CID 92691630
N-benzyl-1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxamide
CID 20920416
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 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-pentylpiperidine-4-carboxamide?
The IUPAC name of 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-pentylpiperidine-4-carboxamide (CID 134516412) is 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-pentylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-pentylpiperidine-4-carboxamide?
The canonical SMILES for 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-pentylpiperidine-4-carboxamide is CCCCCNC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccc(C)cc4)nc23)CC1.
What is the InChIKey of 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-pentylpiperidine-4-carboxamide?
The InChIKey is ICAJBGBCTUGUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O/c1-5-6-7-14-26-25(32)20-12-15-30(16-13-20)24-23-22(18(3)27-28-24)19(4)31(29-23)21-10-8-17(2)9-11-21/h8-11,20H,5-7,12-16H2,1-4H3,(H,26,32).
What are the key properties of 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-pentylpiperidine-4-carboxamide?
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-pentylpiperidine-4-carboxamide has a molecular weight of 434.59 g/mol, XLogP of 4.26, 7 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-pentylpiperidine-4-carboxamide is sourced from PubChem (CID 134516412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).