4-chloro-5-(heptan-2-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one

C13H22ClN3O2 — CID 114435383

IUPAC4-chloro-5-(heptan-2-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one
SMILESCCCCCC(C)Nc1cnn(CCO)c(=O)c1Cl
InChIInChI=1S/C13H22ClN3O2/c1-3-4-5-6-10(2)16-11-9-15-17(7-8-18)13(19)12(11)14/h9-10,16,18H,3-8H2,1-2H3
InChIKeyHOLBHFUFNKACPD-UHFFFAOYSA-N
MW287.79 g/mol
LogP2.27
Rot. Bonds8

About 4-chloro-5-(heptan-2-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one

4-chloro-5-(heptan-2-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one (PubChem CID 114435383) has the molecular formula C13H22ClN3O2 and a molecular weight of 287.79 g/mol. Its IUPAC name is 4-chloro-5-(heptan-2-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(heptan-2-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one
PubChem CID114435383
Molecular FormulaC13H22ClN3O2
Molecular Weight287.79 g/mol
Exact Mass287.14
IUPAC Name4-chloro-5-(heptan-2-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one
SMILESCCCCCC(C)Nc1cnn(CCO)c(=O)c1Cl
InChIInChI=1S/C13H22ClN3O2/c1-3-4-5-6-10(2)16-11-9-15-17(7-8-18)13(19)12(11)14/h9-10,16,18H,3-8H2,1-2H3
InChIKeyHOLBHFUFNKACPD-UHFFFAOYSA-N
XLogP2.27
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-[4-(dimethylamino)butan-2-ylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114436004
4-chloro-5-(hexan-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 114436918
4-chloro-2-(2-hydroxyethyl)-5-(propan-2-ylamino)pyridazin-3-one
CID 114431361
4-chloro-2-(2-hydroxyethyl)-5-(1-methylsulfanylpropan-2-ylamino)pyridazin-3-one
CID 114442164
4-chloro-5-(1-hydroxypropan-2-ylamino)-2-propylpyridazin-3-one
CID 114433229
2-butyl-4-chloro-5-(4-methylsulfanylbutan-2-ylamino)pyridazin-3-one
CID 114442233
4-chloro-5-(5-methylhexan-2-ylamino)-2-propylpyridazin-3-one
CID 114438256
4-chloro-2-[2-(dimethylamino)ethyl]-5-(4-hydroxybutan-2-ylamino)pyridazin-3-one
CID 114441261
2-butyl-4-chloro-5-(propan-2-ylamino)pyridazin-3-one
CID 114431308
4-chloro-2-[2-(dimethylamino)ethyl]-5-(pentan-2-ylamino)pyridazin-3-one
CID 114432002
4-chloro-5-[4-(furan-2-yl)butan-2-ylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114436029
4-chloro-5-(1-hydroxybutan-2-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114433179

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(heptan-2-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-(heptan-2-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one (CID 114435383) is 4-chloro-5-(heptan-2-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(heptan-2-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(heptan-2-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one is CCCCCC(C)Nc1cnn(CCO)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-(heptan-2-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one?
The InChIKey is HOLBHFUFNKACPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O2/c1-3-4-5-6-10(2)16-11-9-15-17(7-8-18)13(19)12(11)14/h9-10,16,18H,3-8H2,1-2H3.
What are the key properties of 4-chloro-5-(heptan-2-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one?
4-chloro-5-(heptan-2-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one has a molecular weight of 287.79 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(heptan-2-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one is sourced from PubChem (CID 114435383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).