4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-prop-2-enylpyridazin-3-one

C13H20ClN3O2 — CID 106148935

IUPAC4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCC(C)(C)CCO)c(Cl)c1=O
InChIInChI=1S/C13H20ClN3O2/c1-4-6-17-12(19)11(14)10(8-16-17)15-9-13(2,3)5-7-18/h4,8,15,18H,1,5-7,9H2,2-3H3
InChIKeyPYVFDDCJVACRNO-UHFFFAOYSA-N
MW285.78 g/mol
LogP1.90
Rot. Bonds7

About 4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-prop-2-enylpyridazin-3-one

4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-prop-2-enylpyridazin-3-one (PubChem CID 106148935) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.78 g/mol. Its IUPAC name is 4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-prop-2-enylpyridazin-3-one
PubChem CID106148935
Molecular FormulaC13H20ClN3O2
Molecular Weight285.78 g/mol
Exact Mass285.12
IUPAC Name4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCC(C)(C)CCO)c(Cl)c1=O
InChIInChI=1S/C13H20ClN3O2/c1-4-6-17-12(19)11(14)10(8-16-17)15-9-13(2,3)5-7-18/h4,8,15,18H,1,5-7,9H2,2-3H3
InChIKeyPYVFDDCJVACRNO-UHFFFAOYSA-N
XLogP1.90
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-prop-2-enylpyridazin-3-one (CID 106148935) is 4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCC(C)(C)CCO)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is PYVFDDCJVACRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-4-6-17-12(19)11(14)10(8-16-17)15-9-13(2,3)5-7-18/h4,8,15,18H,1,5-7,9H2,2-3H3.
What are the key properties of 4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-prop-2-enylpyridazin-3-one?
4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 285.78 g/mol, XLogP of 1.90, 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-hydroxy-2,2-dimethylbutyl)amino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 106148935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).