N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide

C23H28N6O3 — CID 52992968

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCCN(c3ccc(-n4cccn4)nn3)C2)cc1OC
InChIInChI=1S/C23H28N6O3/c1-31-19-7-6-17(15-20(19)32-2)10-12-24-23(30)18-5-3-13-28(16-18)21-8-9-22(27-26-21)29-14-4-11-25-29/h4,6-9,11,14-15,18H,3,5,10,12-13,16H2,1-2H3,(H,24,30)
InChIKeyIRZOMYLHIWDTHH-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.25
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide (PubChem CID 52992968) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
PubChem CID52992968
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCCN(c3ccc(-n4cccn4)nn3)C2)cc1OC
InChIInChI=1S/C23H28N6O3/c1-31-19-7-6-17(15-20(19)32-2)10-12-24-23(30)18-5-3-13-28(16-18)21-8-9-22(27-26-21)29-14-4-11-25-29/h4,6-9,11,14-15,18H,3,5,10,12-13,16H2,1-2H3,(H,24,30)
InChIKeyIRZOMYLHIWDTHH-UHFFFAOYSA-N
XLogP2.25
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide (CID 52992968) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide is COc1ccc(CCNC(=O)C2CCCN(c3ccc(-n4cccn4)nn3)C2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide?
The InChIKey is IRZOMYLHIWDTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-31-19-7-6-17(15-20(19)32-2)10-12-24-23(30)18-5-3-13-28(16-18)21-8-9-22(27-26-21)29-14-4-11-25-29/h4,6-9,11,14-15,18H,3,5,10,12-13,16H2,1-2H3,(H,24,30).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide is sourced from PubChem (CID 52992968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).