3-[3-(prop-2-ynoxymethyl)piperidine-1-carbonyl]-1H-pyridazin-6-one

C14H17N3O3 — CID 90505304

IUPAC3-[3-(prop-2-ynoxymethyl)piperidine-1-carbonyl]-1H-pyridazin-6-one
SMILESC#CCOCC1CCCN(C(=O)c2ccc(=O)[nH]n2)C1
InChIInChI=1S/C14H17N3O3/c1-2-8-20-10-11-4-3-7-17(9-11)14(19)12-5-6-13(18)16-15-12/h1,5-6,11H,3-4,7-10H2,(H,16,18)
InChIKeyLEXKOAKTAGNOOB-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.27
Rot. Bonds4

About 3-[3-(prop-2-ynoxymethyl)piperidine-1-carbonyl]-1H-pyridazin-6-one

3-[3-(prop-2-ynoxymethyl)piperidine-1-carbonyl]-1H-pyridazin-6-one (PubChem CID 90505304) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-[3-(prop-2-ynoxymethyl)piperidine-1-carbonyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-(prop-2-ynoxymethyl)piperidine-1-carbonyl]-1H-pyridazin-6-one
PubChem CID90505304
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-[3-(prop-2-ynoxymethyl)piperidine-1-carbonyl]-1H-pyridazin-6-one
SMILESC#CCOCC1CCCN(C(=O)c2ccc(=O)[nH]n2)C1
InChIInChI=1S/C14H17N3O3/c1-2-8-20-10-11-4-3-7-17(9-11)14(19)12-5-6-13(18)16-15-12/h1,5-6,11H,3-4,7-10H2,(H,16,18)
InChIKeyLEXKOAKTAGNOOB-UHFFFAOYSA-N
XLogP0.27
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(aminomethyl)piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 103805953
3-[3-[(propan-2-ylamino)methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 103805714
methyl 1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-3-carboxylate
CID 78919715
[3-(prop-2-ynoxymethyl)piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 90505432
3-[3-[(4-tert-butyltriazolidin-1-yl)methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 153429392
[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone
CID 90505485
3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 26402578
2-(4-chlorophenoxy)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone
CID 90505402
3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 30831093
3-[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-3-yl]butanoic acid
CID 81043427
[4-(imidazol-1-ylmethyl)phenyl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone
CID 90505298
3-[(3R)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 99992157

Frequently Asked Questions

What is the IUPAC name of 3-[3-(prop-2-ynoxymethyl)piperidine-1-carbonyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[3-(prop-2-ynoxymethyl)piperidine-1-carbonyl]-1H-pyridazin-6-one (CID 90505304) is 3-[3-(prop-2-ynoxymethyl)piperidine-1-carbonyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-(prop-2-ynoxymethyl)piperidine-1-carbonyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-(prop-2-ynoxymethyl)piperidine-1-carbonyl]-1H-pyridazin-6-one is C#CCOCC1CCCN(C(=O)c2ccc(=O)[nH]n2)C1.
What is the InChIKey of 3-[3-(prop-2-ynoxymethyl)piperidine-1-carbonyl]-1H-pyridazin-6-one?
The InChIKey is LEXKOAKTAGNOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-2-8-20-10-11-4-3-7-17(9-11)14(19)12-5-6-13(18)16-15-12/h1,5-6,11H,3-4,7-10H2,(H,16,18).
What are the key properties of 3-[3-(prop-2-ynoxymethyl)piperidine-1-carbonyl]-1H-pyridazin-6-one?
3-[3-(prop-2-ynoxymethyl)piperidine-1-carbonyl]-1H-pyridazin-6-one has a molecular weight of 275.31 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(prop-2-ynoxymethyl)piperidine-1-carbonyl]-1H-pyridazin-6-one is sourced from PubChem (CID 90505304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).