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

C11H16ClN3O2 — CID 114441251

IUPAC4-chloro-5-(4-hydroxybutan-2-ylamino)-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC(C)CCO)c(Cl)c1=O
InChIInChI=1S/C11H16ClN3O2/c1-3-5-15-11(17)10(12)9(7-13-15)14-8(2)4-6-16/h3,7-8,14,16H,1,4-6H2,2H3
InChIKeyIHCUVKZFVIRAQC-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.27
Rot. Bonds6

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

4-chloro-5-(4-hydroxybutan-2-ylamino)-2-prop-2-enylpyridazin-3-one (PubChem CID 114441251) has the molecular formula C11H16ClN3O2 and a molecular weight of 257.72 g/mol. Its IUPAC name is 4-chloro-5-(4-hydroxybutan-2-ylamino)-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(4-hydroxybutan-2-ylamino)-2-prop-2-enylpyridazin-3-one
PubChem CID114441251
Molecular FormulaC11H16ClN3O2
Molecular Weight257.72 g/mol
Exact Mass257.09
IUPAC Name4-chloro-5-(4-hydroxybutan-2-ylamino)-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC(C)CCO)c(Cl)c1=O
InChIInChI=1S/C11H16ClN3O2/c1-3-5-15-11(17)10(12)9(7-13-15)14-8(2)4-6-16/h3,7-8,14,16H,1,4-6H2,2H3
InChIKeyIHCUVKZFVIRAQC-UHFFFAOYSA-N
XLogP1.27
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.27
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

methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate
CID 114433249
4-chloro-5-[(2-ethyl-4-hydroxybutyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114440315
4-chloro-2-[2-(dimethylamino)ethyl]-5-(4-hydroxybutan-2-ylamino)pyridazin-3-one
CID 114441261
methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-3-methylbutanoate
CID 114436174
4-chloro-5-(1-phenylethylamino)-2-prop-2-enylpyridazin-3-one
CID 114431890
4-chloro-2-prop-2-enyl-5-(1-pyridin-4-ylethylamino)pyridazin-3-one
CID 114433289
4-chloro-5-(heptan-2-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114435383
4-chloro-5-[4-(dimethylamino)butan-2-ylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114436004
4-chloro-2-prop-2-enyl-5-[1-(2H-tetrazol-5-yl)ethylamino]pyridazin-3-one
CID 114436426
4-chloro-2-ethyl-5-(1-hydroxypropan-2-ylamino)pyridazin-3-one
CID 114433216
4-bromo-5-[(1-hydroxy-4-methylpentan-3-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 106350571
4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439792

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(4-hydroxybutan-2-ylamino)-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-chloro-5-(4-hydroxybutan-2-ylamino)-2-prop-2-enylpyridazin-3-one (CID 114441251) is 4-chloro-5-(4-hydroxybutan-2-ylamino)-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(4-hydroxybutan-2-ylamino)-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-(4-hydroxybutan-2-ylamino)-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NC(C)CCO)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-(4-hydroxybutan-2-ylamino)-2-prop-2-enylpyridazin-3-one?
The InChIKey is IHCUVKZFVIRAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2/c1-3-5-15-11(17)10(12)9(7-13-15)14-8(2)4-6-16/h3,7-8,14,16H,1,4-6H2,2H3.
What are the key properties of 4-chloro-5-(4-hydroxybutan-2-ylamino)-2-prop-2-enylpyridazin-3-one?
4-chloro-5-(4-hydroxybutan-2-ylamino)-2-prop-2-enylpyridazin-3-one has a molecular weight of 257.72 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(4-hydroxybutan-2-ylamino)-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114441251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).