N-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-phenylpiperidine-4-carboxamide

C28H30N6O — CID 90514300

IUPACN-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-phenylpiperidine-4-carboxamide
SMILESCc1cc(C)n(-c2ccc(N3CCC(C(=O)N(Cc4ccccc4)c4ccccc4)CC3)nn2)n1
InChIInChI=1S/C28H30N6O/c1-21-19-22(2)34(31-21)27-14-13-26(29-30-27)32-17-15-24(16-18-32)28(35)33(25-11-7-4-8-12-25)20-23-9-5-3-6-10-23/h3-14,19,24H,15-18,20H2,1-2H3
InChIKeyNETHWZCUOCZFQH-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.73
Rot. Bonds6

About N-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-phenylpiperidine-4-carboxamide

N-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-phenylpiperidine-4-carboxamide (PubChem CID 90514300) has the molecular formula C28H30N6O and a molecular weight of 466.59 g/mol. Its IUPAC name is N-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-phenylpiperidine-4-carboxamide
PubChem CID90514300
Molecular FormulaC28H30N6O
Molecular Weight466.59 g/mol
Exact Mass466.25
IUPAC NameN-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-phenylpiperidine-4-carboxamide
SMILESCc1cc(C)n(-c2ccc(N3CCC(C(=O)N(Cc4ccccc4)c4ccccc4)CC3)nn2)n1
InChIInChI=1S/C28H30N6O/c1-21-19-22(2)34(31-21)27-14-13-26(29-30-27)32-17-15-24(16-18-32)28(35)33(25-11-7-4-8-12-25)20-23-9-5-3-6-10-23/h3-14,19,24H,15-18,20H2,1-2H3
InChIKeyNETHWZCUOCZFQH-UHFFFAOYSA-N
XLogP4.73
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-phenylpiperidine-4-carboxamide?
The IUPAC name of N-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-phenylpiperidine-4-carboxamide (CID 90514300) is N-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-phenylpiperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-phenylpiperidine-4-carboxamide?
The canonical SMILES for N-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-phenylpiperidine-4-carboxamide is Cc1cc(C)n(-c2ccc(N3CCC(C(=O)N(Cc4ccccc4)c4ccccc4)CC3)nn2)n1.
What is the InChIKey of N-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-phenylpiperidine-4-carboxamide?
The InChIKey is NETHWZCUOCZFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O/c1-21-19-22(2)34(31-21)27-14-13-26(29-30-27)32-17-15-24(16-18-32)28(35)33(25-11-7-4-8-12-25)20-23-9-5-3-6-10-23/h3-14,19,24H,15-18,20H2,1-2H3.
What are the key properties of N-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-phenylpiperidine-4-carboxamide?
N-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-phenylpiperidine-4-carboxamide has a molecular weight of 466.59 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 90514300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).