4-chloro-2-prop-2-enyl-5-[1-(2H-tetrazol-5-yl)ethylamino]pyridazin-3-one

C10H12ClN7O — CID 114436426

IUPAC4-chloro-2-prop-2-enyl-5-[1-(2H-tetrazol-5-yl)ethylamino]pyridazin-3-one
SMILESC=CCn1ncc(NC(C)c2nn[nH]n2)c(Cl)c1=O
InChIInChI=1S/C10H12ClN7O/c1-3-4-18-10(19)8(11)7(5-12-18)13-6(2)9-14-16-17-15-9/h3,5-6,13H,1,4H2,2H3,(H,14,15,16,17)
InChIKeyZCACPIYNLCILOJ-UHFFFAOYSA-N
MW281.71 g/mol
LogP0.77
Rot. Bonds5

About 4-chloro-2-prop-2-enyl-5-[1-(2H-tetrazol-5-yl)ethylamino]pyridazin-3-one

4-chloro-2-prop-2-enyl-5-[1-(2H-tetrazol-5-yl)ethylamino]pyridazin-3-one (PubChem CID 114436426) has the molecular formula C10H12ClN7O and a molecular weight of 281.71 g/mol. Its IUPAC name is 4-chloro-2-prop-2-enyl-5-[1-(2H-tetrazol-5-yl)ethylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-prop-2-enyl-5-[1-(2H-tetrazol-5-yl)ethylamino]pyridazin-3-one
PubChem CID114436426
Molecular FormulaC10H12ClN7O
Molecular Weight281.71 g/mol
Exact Mass281.08
IUPAC Name4-chloro-2-prop-2-enyl-5-[1-(2H-tetrazol-5-yl)ethylamino]pyridazin-3-one
SMILESC=CCn1ncc(NC(C)c2nn[nH]n2)c(Cl)c1=O
InChIInChI=1S/C10H12ClN7O/c1-3-4-18-10(19)8(11)7(5-12-18)13-6(2)9-14-16-17-15-9/h3,5-6,13H,1,4H2,2H3,(H,14,15,16,17)
InChIKeyZCACPIYNLCILOJ-UHFFFAOYSA-N
XLogP0.77
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.71
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-prop-2-enyl-5-[1-(2H-tetrazol-5-yl)ethylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-prop-2-enyl-5-[1-(2H-tetrazol-5-yl)ethylamino]pyridazin-3-one (CID 114436426) is 4-chloro-2-prop-2-enyl-5-[1-(2H-tetrazol-5-yl)ethylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-prop-2-enyl-5-[1-(2H-tetrazol-5-yl)ethylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-prop-2-enyl-5-[1-(2H-tetrazol-5-yl)ethylamino]pyridazin-3-one is C=CCn1ncc(NC(C)c2nn[nH]n2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-2-prop-2-enyl-5-[1-(2H-tetrazol-5-yl)ethylamino]pyridazin-3-one?
The InChIKey is ZCACPIYNLCILOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN7O/c1-3-4-18-10(19)8(11)7(5-12-18)13-6(2)9-14-16-17-15-9/h3,5-6,13H,1,4H2,2H3,(H,14,15,16,17).
What are the key properties of 4-chloro-2-prop-2-enyl-5-[1-(2H-tetrazol-5-yl)ethylamino]pyridazin-3-one?
4-chloro-2-prop-2-enyl-5-[1-(2H-tetrazol-5-yl)ethylamino]pyridazin-3-one has a molecular weight of 281.71 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-prop-2-enyl-5-[1-(2H-tetrazol-5-yl)ethylamino]pyridazin-3-one is sourced from PubChem (CID 114436426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).