N-butyl-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-4-carboxamide

C24H31ClN6O — CID 20920410

IUPACN-butyl-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-4-carboxamide
SMILESCCCCN(C)C(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccc(Cl)cc4)nc23)CC1
InChIInChI=1S/C24H31ClN6O/c1-5-6-13-29(4)24(32)18-11-14-30(15-12-18)23-22-21(16(2)26-27-23)17(3)31(28-22)20-9-7-19(25)8-10-20/h7-10,18H,5-6,11-15H2,1-4H3
InChIKeyQKBHCOVRDLWJAV-UHFFFAOYSA-N
MW455.01 g/mol
LogP4.56
Rot. Bonds6

About N-butyl-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-4-carboxamide

N-butyl-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-4-carboxamide (PubChem CID 20920410) has the molecular formula C24H31ClN6O and a molecular weight of 455.01 g/mol. Its IUPAC name is N-butyl-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-4-carboxamide
PubChem CID20920410
Molecular FormulaC24H31ClN6O
Molecular Weight455.01 g/mol
Exact Mass454.22
IUPAC NameN-butyl-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-4-carboxamide
SMILESCCCCN(C)C(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccc(Cl)cc4)nc23)CC1
InChIInChI=1S/C24H31ClN6O/c1-5-6-13-29(4)24(32)18-11-14-30(15-12-18)23-22-21(16(2)26-27-23)17(3)31(28-22)20-9-7-19(25)8-10-20/h7-10,18H,5-6,11-15H2,1-4H3
InChIKeyQKBHCOVRDLWJAV-UHFFFAOYSA-N
XLogP4.56
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.01
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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]-N-pentylpiperidine-4-carboxamide
CID 134516412
1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-methylphenyl)piperidine-4-carboxamide
CID 20920377
(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(diethylamino)propyl]piperidine-3-carboxamide
CID 92691707
1-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-5-pyrrolidin-1-ylpentan-1-one
CID 160593986
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-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 20920358
(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-[(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carbonyl]piperidine-4-carboxamide
CID 92706523
N-benzyl-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-methylpiperidine-3-carboxamide
CID 20920532
[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-[(2R)-2-phenylpropyl]piperidine-4-carboxamide
CID 92691630

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of N-butyl-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-4-carboxamide (CID 20920410) is N-butyl-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-butyl-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for N-butyl-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-4-carboxamide is CCCCN(C)C(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccc(Cl)cc4)nc23)CC1.
What is the InChIKey of N-butyl-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-4-carboxamide?
The InChIKey is QKBHCOVRDLWJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6O/c1-5-6-13-29(4)24(32)18-11-14-30(15-12-18)23-22-21(16(2)26-27-23)17(3)31(28-22)20-9-7-19(25)8-10-20/h7-10,18H,5-6,11-15H2,1-4H3.
What are the key properties of N-butyl-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-4-carboxamide?
N-butyl-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-4-carboxamide has a molecular weight of 455.01 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 20920410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).