4-chloro-5-(4-hydroxypentylamino)-2-prop-2-enylpyridazin-3-one

C12H18ClN3O2 — CID 106136754

IUPAC4-chloro-5-(4-hydroxypentylamino)-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCCCC(C)O)c(Cl)c1=O
InChIInChI=1S/C12H18ClN3O2/c1-3-7-16-12(18)11(13)10(8-15-16)14-6-4-5-9(2)17/h3,8-9,14,17H,1,4-7H2,2H3
InChIKeyLRBDWLZUUDHBQL-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.66
Rot. Bonds7

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

4-chloro-5-(4-hydroxypentylamino)-2-prop-2-enylpyridazin-3-one (PubChem CID 106136754) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 4-chloro-5-(4-hydroxypentylamino)-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(4-hydroxypentylamino)-2-prop-2-enylpyridazin-3-one
PubChem CID106136754
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name4-chloro-5-(4-hydroxypentylamino)-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCCCC(C)O)c(Cl)c1=O
InChIInChI=1S/C12H18ClN3O2/c1-3-7-16-12(18)11(13)10(8-15-16)14-6-4-5-9(2)17/h3,8-9,14,17H,1,4-7H2,2H3
InChIKeyLRBDWLZUUDHBQL-UHFFFAOYSA-N
XLogP1.66
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(4-hydroxypentylamino)-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-chloro-5-(4-hydroxypentylamino)-2-prop-2-enylpyridazin-3-one (CID 106136754) is 4-chloro-5-(4-hydroxypentylamino)-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(4-hydroxypentylamino)-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-(4-hydroxypentylamino)-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCCCC(C)O)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-(4-hydroxypentylamino)-2-prop-2-enylpyridazin-3-one?
The InChIKey is LRBDWLZUUDHBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-3-7-16-12(18)11(13)10(8-15-16)14-6-4-5-9(2)17/h3,8-9,14,17H,1,4-7H2,2H3.
What are the key properties of 4-chloro-5-(4-hydroxypentylamino)-2-prop-2-enylpyridazin-3-one?
4-chloro-5-(4-hydroxypentylamino)-2-prop-2-enylpyridazin-3-one has a molecular weight of 271.75 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(4-hydroxypentylamino)-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 106136754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).