6-amino-2-pent-3-ynylpyridazin-3-one

C9H11N3O — CID 116788413

IUPAC6-amino-2-pent-3-ynylpyridazin-3-one
SMILESCC#CCCn1nc(N)ccc1=O
InChIInChI=1S/C9H11N3O/c1-2-3-4-7-12-9(13)6-5-8(10)11-12/h5-6H,4,7H2,1H3,(H2,10,11)
InChIKeyNXDBBXPLAAQMSP-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.24
Rot. Bonds2

About 6-amino-2-pent-3-ynylpyridazin-3-one

6-amino-2-pent-3-ynylpyridazin-3-one (PubChem CID 116788413) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 6-amino-2-pent-3-ynylpyridazin-3-one.

Molecular Properties

Compound Name6-amino-2-pent-3-ynylpyridazin-3-one
PubChem CID116788413
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name6-amino-2-pent-3-ynylpyridazin-3-one
SMILESCC#CCCn1nc(N)ccc1=O
InChIInChI=1S/C9H11N3O/c1-2-3-4-7-12-9(13)6-5-8(10)11-12/h5-6H,4,7H2,1H3,(H2,10,11)
InChIKeyNXDBBXPLAAQMSP-UHFFFAOYSA-N
XLogP0.24
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-amino-6-oxopyridazin-1-yl)ethyl-dimethylazanium
CID 168824389
6-amino-2-(3-hydroxypropyl)pyridazin-3-one
CID 116788210
6-amino-2-[3-(dimethylamino)propyl]pyridazin-3-one
CID 114526571
6-amino-2-(2-propylsulfonylethyl)pyridazin-3-one
CID 106729463
6-amino-2-[(1-methylpyrazol-3-yl)methyl]pyridazin-3-one
CID 116788287
6-amino-2-(2-phenylsulfanylethyl)pyridazin-3-one
CID 116788217
6-amino-2-(2-pyrazol-1-ylethyl)pyridazin-3-one
CID 116788167
2-(3-amino-6-oxopyridazin-1-yl)-N,N-diethylacetamide
CID 116788262
6-amino-2-(2-methylpentyl)pyridazin-3-one
CID 116788206
6-amino-2-[(4-bromophenyl)methyl]pyridazin-3-one
CID 116788391
6-amino-2-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridazin-3-one
CID 116788406
6-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pyridazin-3-one
CID 114166631

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-pent-3-ynylpyridazin-3-one?
The IUPAC name of 6-amino-2-pent-3-ynylpyridazin-3-one (CID 116788413) is 6-amino-2-pent-3-ynylpyridazin-3-one.
What is the SMILES notation for 6-amino-2-pent-3-ynylpyridazin-3-one?
The canonical SMILES for 6-amino-2-pent-3-ynylpyridazin-3-one is CC#CCCn1nc(N)ccc1=O.
What is the InChIKey of 6-amino-2-pent-3-ynylpyridazin-3-one?
The InChIKey is NXDBBXPLAAQMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-2-3-4-7-12-9(13)6-5-8(10)11-12/h5-6H,4,7H2,1H3,(H2,10,11).
What are the key properties of 6-amino-2-pent-3-ynylpyridazin-3-one?
6-amino-2-pent-3-ynylpyridazin-3-one has a molecular weight of 177.21 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-pent-3-ynylpyridazin-3-one is sourced from PubChem (CID 116788413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).