4-chloro-5-(2-methylpentan-2-ylamino)-2-prop-2-enylpyridazin-3-one

C13H20ClN3O — CID 114442133

IUPAC4-chloro-5-(2-methylpentan-2-ylamino)-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC(C)(C)CCC)c(Cl)c1=O
InChIInChI=1S/C13H20ClN3O/c1-5-7-13(3,4)16-10-9-15-17(8-6-2)12(18)11(10)14/h6,9,16H,2,5,7-8H2,1,3-4H3
InChIKeyOOMDAVRYICJVLP-UHFFFAOYSA-N
MW269.78 g/mol
LogP3.07
Rot. Bonds6

About 4-chloro-5-(2-methylpentan-2-ylamino)-2-prop-2-enylpyridazin-3-one

4-chloro-5-(2-methylpentan-2-ylamino)-2-prop-2-enylpyridazin-3-one (PubChem CID 114442133) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 4-chloro-5-(2-methylpentan-2-ylamino)-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(2-methylpentan-2-ylamino)-2-prop-2-enylpyridazin-3-one
PubChem CID114442133
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name4-chloro-5-(2-methylpentan-2-ylamino)-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC(C)(C)CCC)c(Cl)c1=O
InChIInChI=1S/C13H20ClN3O/c1-5-7-13(3,4)16-10-9-15-17(8-6-2)12(18)11(10)14/h6,9,16H,2,5,7-8H2,1,3-4H3
InChIKeyOOMDAVRYICJVLP-UHFFFAOYSA-N
XLogP3.07
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-5-(2-methylpentan-2-ylamino)-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-chloro-5-(2-methylpentan-2-ylamino)-2-prop-2-enylpyridazin-3-one (CID 114442133) is 4-chloro-5-(2-methylpentan-2-ylamino)-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(2-methylpentan-2-ylamino)-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-(2-methylpentan-2-ylamino)-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NC(C)(C)CCC)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-(2-methylpentan-2-ylamino)-2-prop-2-enylpyridazin-3-one?
The InChIKey is OOMDAVRYICJVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-5-7-13(3,4)16-10-9-15-17(8-6-2)12(18)11(10)14/h6,9,16H,2,5,7-8H2,1,3-4H3.
What are the key properties of 4-chloro-5-(2-methylpentan-2-ylamino)-2-prop-2-enylpyridazin-3-one?
4-chloro-5-(2-methylpentan-2-ylamino)-2-prop-2-enylpyridazin-3-one has a molecular weight of 269.78 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(2-methylpentan-2-ylamino)-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114442133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).