4-chloro-5-[(3-hydroxycyclobutyl)amino]-2-prop-2-enylpyridazin-3-one

C11H14ClN3O2 — CID 114439723

IUPAC4-chloro-5-[(3-hydroxycyclobutyl)amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC2CC(O)C2)c(Cl)c1=O
InChIInChI=1S/C11H14ClN3O2/c1-2-3-15-11(17)10(12)9(6-13-15)14-7-4-8(16)5-7/h2,6-8,14,16H,1,3-5H2
InChIKeyDFJLOFCYVGXJOJ-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.02
Rot. Bonds4

About 4-chloro-5-[(3-hydroxycyclobutyl)amino]-2-prop-2-enylpyridazin-3-one

4-chloro-5-[(3-hydroxycyclobutyl)amino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114439723) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.70 g/mol. Its IUPAC name is 4-chloro-5-[(3-hydroxycyclobutyl)amino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(3-hydroxycyclobutyl)amino]-2-prop-2-enylpyridazin-3-one
PubChem CID114439723
Molecular FormulaC11H14ClN3O2
Molecular Weight255.70 g/mol
Exact Mass255.08
IUPAC Name4-chloro-5-[(3-hydroxycyclobutyl)amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC2CC(O)C2)c(Cl)c1=O
InChIInChI=1S/C11H14ClN3O2/c1-2-3-15-11(17)10(12)9(6-13-15)14-7-4-8(16)5-7/h2,6-8,14,16H,1,3-5H2
InChIKeyDFJLOFCYVGXJOJ-UHFFFAOYSA-N
XLogP1.02
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-(cyclohexylamino)-2-prop-2-enylpyridazin-3-one
CID 114431194
4-chloro-5-[(3-hydroxycyclobutyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114439735
2-butyl-4-chloro-5-[(3-hydroxycyclobutyl)amino]pyridazin-3-one
CID 114439715
4-chloro-2-prop-2-enyl-5-[(4-propylcyclohexyl)amino]pyridazin-3-one
CID 114435909
4-chloro-5-[(1-cyclopropylpyrrolidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114436316
5-[[2-(aminomethyl)cyclopentyl]amino]-4-chloro-2-prop-2-enylpyridazin-3-one
CID 114445881
4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 106136812
4-chloro-5-[(2-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114436804
4-chloro-5-[(1-hydroxycyclopentyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114439293
4-chloro-2-prop-2-enyl-5-[(2,2,3,3-tetramethylcyclopropyl)methylamino]pyridazin-3-one
CID 114439997
4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-enylpyridazin-3-one
CID 114437207
4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437022

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(3-hydroxycyclobutyl)amino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(3-hydroxycyclobutyl)amino]-2-prop-2-enylpyridazin-3-one (CID 114439723) is 4-chloro-5-[(3-hydroxycyclobutyl)amino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(3-hydroxycyclobutyl)amino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(3-hydroxycyclobutyl)amino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NC2CC(O)C2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[(3-hydroxycyclobutyl)amino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is DFJLOFCYVGXJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2/c1-2-3-15-11(17)10(12)9(6-13-15)14-7-4-8(16)5-7/h2,6-8,14,16H,1,3-5H2.
What are the key properties of 4-chloro-5-[(3-hydroxycyclobutyl)amino]-2-prop-2-enylpyridazin-3-one?
4-chloro-5-[(3-hydroxycyclobutyl)amino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 255.70 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(3-hydroxycyclobutyl)amino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114439723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).