(3-ethynylpiperidin-1-yl)-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone

C16H20N4O — CID 126821251

IUPAC(3-ethynylpiperidin-1-yl)-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
SMILESC#CC1CCCN(C(=O)c2ccc(N3CCCC3)nn2)C1
InChIInChI=1S/C16H20N4O/c1-2-13-6-5-11-20(12-13)16(21)14-7-8-15(18-17-14)19-9-3-4-10-19/h1,7-8,13H,3-6,9-12H2
InChIKeyMKGOAEKFVLHRAN-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.56
Rot. Bonds2

About (3-ethynylpiperidin-1-yl)-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone

(3-ethynylpiperidin-1-yl)-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone (PubChem CID 126821251) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is (3-ethynylpiperidin-1-yl)-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone.

Molecular Properties

Compound Name(3-ethynylpiperidin-1-yl)-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
PubChem CID126821251
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name(3-ethynylpiperidin-1-yl)-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
SMILESC#CC1CCCN(C(=O)c2ccc(N3CCCC3)nn2)C1
InChIInChI=1S/C16H20N4O/c1-2-13-6-5-11-20(12-13)16(21)14-7-8-15(18-17-14)19-9-3-4-10-19/h1,7-8,13H,3-6,9-12H2
InChIKeyMKGOAEKFVLHRAN-UHFFFAOYSA-N
XLogP1.56
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-aminopiperidin-1-yl)-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone;dihydrochloride
CID 119381184
[(3R)-3-(methylamino)piperidin-1-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
CID 124587818
[(3R)-3-imidazol-1-ylpiperidin-1-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
CID 95314596
[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
CID 95382851
1-[4-(6-pyrrolidin-1-ylpyridazine-3-carbonyl)piperazin-1-yl]ethanone
CID 109111741
[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-pyrrolidin-1-ylmethanone
CID 109111898
1-[4-[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 109111901
[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
CID 95759732
[2-(aminomethyl)pyrrolidin-1-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone;dihydrochloride
CID 119634141
(2-ethynylpyrrolidin-1-yl)-(6-piperazin-1-ylpyridazin-3-yl)methanone
CID 167834987
[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
CID 121027881
(4-ethylpiperazin-1-yl)-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
CID 109111739

Frequently Asked Questions

What is the IUPAC name of (3-ethynylpiperidin-1-yl)-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone?
The IUPAC name of (3-ethynylpiperidin-1-yl)-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone (CID 126821251) is (3-ethynylpiperidin-1-yl)-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone.
What is the SMILES notation for (3-ethynylpiperidin-1-yl)-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone?
The canonical SMILES for (3-ethynylpiperidin-1-yl)-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone is C#CC1CCCN(C(=O)c2ccc(N3CCCC3)nn2)C1.
What is the InChIKey of (3-ethynylpiperidin-1-yl)-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone?
The InChIKey is MKGOAEKFVLHRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-2-13-6-5-11-20(12-13)16(21)14-7-8-15(18-17-14)19-9-3-4-10-19/h1,7-8,13H,3-6,9-12H2.
What are the key properties of (3-ethynylpiperidin-1-yl)-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone?
(3-ethynylpiperidin-1-yl)-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone has a molecular weight of 284.36 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethynylpiperidin-1-yl)-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone is sourced from PubChem (CID 126821251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).