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

C27H30N6O — CID 20920511

IUPACN-benzyl-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide
SMILESCc1ccc(-n2nc3c(N4CCCC(C(=O)NCc5ccccc5)C4)nnc(C)c3c2C)cc1
InChIInChI=1S/C27H30N6O/c1-18-11-13-23(14-12-18)33-20(3)24-19(2)29-30-26(25(24)31-33)32-15-7-10-22(17-32)27(34)28-16-21-8-5-4-6-9-21/h4-6,8-9,11-14,22H,7,10,15-17H2,1-3H3,(H,28,34)
InChIKeyJBINVDDEYLBSIT-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.27
Rot. Bonds5

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

N-benzyl-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide (PubChem CID 20920511) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is N-benzyl-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide
PubChem CID20920511
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC NameN-benzyl-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide
SMILESCc1ccc(-n2nc3c(N4CCCC(C(=O)NCc5ccccc5)C4)nnc(C)c3c2C)cc1
InChIInChI=1S/C27H30N6O/c1-18-11-13-23(14-12-18)33-20(3)24-19(2)29-30-26(25(24)31-33)32-15-7-10-22(17-32)27(34)28-16-21-8-5-4-6-9-21/h4-6,8-9,11-14,22H,7,10,15-17H2,1-3H3,(H,28,34)
InChIKeyJBINVDDEYLBSIT-UHFFFAOYSA-N
XLogP4.27
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(4-ethoxyphenyl)methyl]piperidine-3-carboxamide
CID 20920529
(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 92691719
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-3-carboxamide
CID 20920524
1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 20920478
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide
CID 20920527
(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
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)-N-[2-(diethylamino)ethyl]-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide
CID 92691820
(3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 92691840
1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 20920448
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide
CID 20920522

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide?
The IUPAC name of N-benzyl-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide (CID 20920511) is N-benzyl-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-benzyl-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide?
The canonical SMILES for N-benzyl-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide is Cc1ccc(-n2nc3c(N4CCCC(C(=O)NCc5ccccc5)C4)nnc(C)c3c2C)cc1.
What is the InChIKey of N-benzyl-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide?
The InChIKey is JBINVDDEYLBSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-18-11-13-23(14-12-18)33-20(3)24-19(2)29-30-26(25(24)31-33)32-15-7-10-22(17-32)27(34)28-16-21-8-5-4-6-9-21/h4-6,8-9,11-14,22H,7,10,15-17H2,1-3H3,(H,28,34).
What are the key properties of N-benzyl-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide?
N-benzyl-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide has a molecular weight of 454.58 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide is sourced from PubChem (CID 20920511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).