1-(2,3-dihydroimidazo[1,2-b]pyrazol-1-yl)but-2-yn-1-one

C9H9N3O — CID 130660220

IUPAC1-(2,3-dihydroimidazo[1,2-b]pyrazol-1-yl)but-2-yn-1-one
SMILESCC#CC(=O)N1CCn2nccc21
InChIInChI=1S/C9H9N3O/c1-2-3-9(13)11-6-7-12-8(11)4-5-10-12/h4-5H,6-7H2,1H3
InChIKeyMQTPFDBJNPHGRN-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.25
Rot. Bonds

About 1-(2,3-dihydroimidazo[1,2-b]pyrazol-1-yl)but-2-yn-1-one

1-(2,3-dihydroimidazo[1,2-b]pyrazol-1-yl)but-2-yn-1-one (PubChem CID 130660220) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 1-(2,3-dihydroimidazo[1,2-b]pyrazol-1-yl)but-2-yn-1-one.

Molecular Properties

Compound Name1-(2,3-dihydroimidazo[1,2-b]pyrazol-1-yl)but-2-yn-1-one
PubChem CID130660220
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name1-(2,3-dihydroimidazo[1,2-b]pyrazol-1-yl)but-2-yn-1-one
SMILESCC#CC(=O)N1CCn2nccc21
InChIInChI=1S/C9H9N3O/c1-2-3-9(13)11-6-7-12-8(11)4-5-10-12/h4-5H,6-7H2,1H3
InChIKeyMQTPFDBJNPHGRN-UHFFFAOYSA-N
XLogP0.25
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(2,3-dihydroimidazo[1,2-b]pyrazol-1-yl)but-2-yn-1-one?
The IUPAC name of 1-(2,3-dihydroimidazo[1,2-b]pyrazol-1-yl)but-2-yn-1-one (CID 130660220) is 1-(2,3-dihydroimidazo[1,2-b]pyrazol-1-yl)but-2-yn-1-one.
What is the SMILES notation for 1-(2,3-dihydroimidazo[1,2-b]pyrazol-1-yl)but-2-yn-1-one?
The canonical SMILES for 1-(2,3-dihydroimidazo[1,2-b]pyrazol-1-yl)but-2-yn-1-one is CC#CC(=O)N1CCn2nccc21.
What is the InChIKey of 1-(2,3-dihydroimidazo[1,2-b]pyrazol-1-yl)but-2-yn-1-one?
The InChIKey is MQTPFDBJNPHGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c1-2-3-9(13)11-6-7-12-8(11)4-5-10-12/h4-5H,6-7H2,1H3.
What are the key properties of 1-(2,3-dihydroimidazo[1,2-b]pyrazol-1-yl)but-2-yn-1-one?
1-(2,3-dihydroimidazo[1,2-b]pyrazol-1-yl)but-2-yn-1-one has a molecular weight of 175.19 g/mol, XLogP of 0.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroimidazo[1,2-b]pyrazol-1-yl)but-2-yn-1-one is sourced from PubChem (CID 130660220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).