4-chloro-5-(2,2-dimethylbutylamino)-2-ethylpyridazin-3-one

C12H20ClN3O — CID 103462547

IUPAC4-chloro-5-(2,2-dimethylbutylamino)-2-ethylpyridazin-3-one
SMILESCCn1ncc(NCC(C)(C)CC)c(Cl)c1=O
InChIInChI=1S/C12H20ClN3O/c1-5-12(3,4)8-14-9-7-15-16(6-2)11(17)10(9)13/h7,14H,5-6,8H2,1-4H3
InChIKeyHHAHYLYLBLSSQS-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.76
Rot. Bonds5

About 4-chloro-5-(2,2-dimethylbutylamino)-2-ethylpyridazin-3-one

4-chloro-5-(2,2-dimethylbutylamino)-2-ethylpyridazin-3-one (PubChem CID 103462547) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 4-chloro-5-(2,2-dimethylbutylamino)-2-ethylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(2,2-dimethylbutylamino)-2-ethylpyridazin-3-one
PubChem CID103462547
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name4-chloro-5-(2,2-dimethylbutylamino)-2-ethylpyridazin-3-one
SMILESCCn1ncc(NCC(C)(C)CC)c(Cl)c1=O
InChIInChI=1S/C12H20ClN3O/c1-5-12(3,4)8-14-9-7-15-16(6-2)11(17)10(9)13/h7,14H,5-6,8H2,1-4H3
InChIKeyHHAHYLYLBLSSQS-UHFFFAOYSA-N
XLogP2.76
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(2,2-dimethylbutylamino)-2-ethylpyridazin-3-one?
The IUPAC name of 4-chloro-5-(2,2-dimethylbutylamino)-2-ethylpyridazin-3-one (CID 103462547) is 4-chloro-5-(2,2-dimethylbutylamino)-2-ethylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(2,2-dimethylbutylamino)-2-ethylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-(2,2-dimethylbutylamino)-2-ethylpyridazin-3-one is CCn1ncc(NCC(C)(C)CC)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-(2,2-dimethylbutylamino)-2-ethylpyridazin-3-one?
The InChIKey is HHAHYLYLBLSSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-5-12(3,4)8-14-9-7-15-16(6-2)11(17)10(9)13/h7,14H,5-6,8H2,1-4H3.
What are the key properties of 4-chloro-5-(2,2-dimethylbutylamino)-2-ethylpyridazin-3-one?
4-chloro-5-(2,2-dimethylbutylamino)-2-ethylpyridazin-3-one has a molecular weight of 257.76 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(2,2-dimethylbutylamino)-2-ethylpyridazin-3-one is sourced from PubChem (CID 103462547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).