5-chloro-4-(prop-2-ynylamino)-1H-pyridazin-6-one

C7H6ClN3O — CID 78913319

IUPAC5-chloro-4-(prop-2-ynylamino)-1H-pyridazin-6-one
SMILESC#CCNc1cn[nH]c(=O)c1Cl
InChIInChI=1S/C7H6ClN3O/c1-2-3-9-5-4-10-11-7(12)6(5)8/h1,4H,3H2,(H2,9,11,12)
InChIKeyKFUVORRCZYCPHN-UHFFFAOYSA-N
MW183.60 g/mol
LogP0.47
Rot. Bonds2

About 5-chloro-4-(prop-2-ynylamino)-1H-pyridazin-6-one

5-chloro-4-(prop-2-ynylamino)-1H-pyridazin-6-one (PubChem CID 78913319) has the molecular formula C7H6ClN3O and a molecular weight of 183.60 g/mol. Its IUPAC name is 5-chloro-4-(prop-2-ynylamino)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-(prop-2-ynylamino)-1H-pyridazin-6-one
PubChem CID78913319
Molecular FormulaC7H6ClN3O
Molecular Weight183.60 g/mol
Exact Mass183.02
IUPAC Name5-chloro-4-(prop-2-ynylamino)-1H-pyridazin-6-one
SMILESC#CCNc1cn[nH]c(=O)c1Cl
InChIInChI=1S/C7H6ClN3O/c1-2-3-9-5-4-10-11-7(12)6(5)8/h1,4H,3H2,(H2,9,11,12)
InChIKeyKFUVORRCZYCPHN-UHFFFAOYSA-N
XLogP0.47
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.60
LogP ≤ 50.47
H-Bond Donors ≤ 52
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 5-chloro-4-(prop-2-ynylamino)-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-(prop-2-ynylamino)-1H-pyridazin-6-one (CID 78913319) is 5-chloro-4-(prop-2-ynylamino)-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-(prop-2-ynylamino)-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-(prop-2-ynylamino)-1H-pyridazin-6-one is C#CCNc1cn[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(prop-2-ynylamino)-1H-pyridazin-6-one?
The InChIKey is KFUVORRCZYCPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3O/c1-2-3-9-5-4-10-11-7(12)6(5)8/h1,4H,3H2,(H2,9,11,12).
What are the key properties of 5-chloro-4-(prop-2-ynylamino)-1H-pyridazin-6-one?
5-chloro-4-(prop-2-ynylamino)-1H-pyridazin-6-one has a molecular weight of 183.60 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(prop-2-ynylamino)-1H-pyridazin-6-one is sourced from PubChem (CID 78913319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).