5-amino-2-pent-3-ynylpyridazin-3-one

C9H11N3O — CID 103218205

IUPAC5-amino-2-pent-3-ynylpyridazin-3-one
SMILESCC#CCCn1ncc(N)cc1=O
InChIInChI=1S/C9H11N3O/c1-2-3-4-5-12-9(13)6-8(10)7-11-12/h6-7H,4-5,10H2,1H3
InChIKeyJPDJZQNKLSPKNS-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.24
Rot. Bonds2

About 5-amino-2-pent-3-ynylpyridazin-3-one

5-amino-2-pent-3-ynylpyridazin-3-one (PubChem CID 103218205) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 5-amino-2-pent-3-ynylpyridazin-3-one.

Molecular Properties

Compound Name5-amino-2-pent-3-ynylpyridazin-3-one
PubChem CID103218205
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name5-amino-2-pent-3-ynylpyridazin-3-one
SMILESCC#CCCn1ncc(N)cc1=O
InChIInChI=1S/C9H11N3O/c1-2-3-4-5-12-9(13)6-8(10)7-11-12/h6-7H,4-5,10H2,1H3
InChIKeyJPDJZQNKLSPKNS-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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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-pent-3-ynylpyridazin-3-one?
The IUPAC name of 5-amino-2-pent-3-ynylpyridazin-3-one (CID 103218205) is 5-amino-2-pent-3-ynylpyridazin-3-one.
What is the SMILES notation for 5-amino-2-pent-3-ynylpyridazin-3-one?
The canonical SMILES for 5-amino-2-pent-3-ynylpyridazin-3-one is CC#CCCn1ncc(N)cc1=O.
What is the InChIKey of 5-amino-2-pent-3-ynylpyridazin-3-one?
The InChIKey is JPDJZQNKLSPKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-2-3-4-5-12-9(13)6-8(10)7-11-12/h6-7H,4-5,10H2,1H3.
What are the key properties of 5-amino-2-pent-3-ynylpyridazin-3-one?
5-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 5-amino-2-pent-3-ynylpyridazin-3-one is sourced from PubChem (CID 103218205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).