4-bromo-2-butyl-5-(oxolan-3-ylamino)pyridazin-3-one

C12H18BrN3O2 — CID 114440486

IUPAC4-bromo-2-butyl-5-(oxolan-3-ylamino)pyridazin-3-one
SMILESCCCCn1ncc(NC2CCOC2)c(Br)c1=O
InChIInChI=1S/C12H18BrN3O2/c1-2-3-5-16-12(17)11(13)10(7-14-16)15-9-4-6-18-8-9/h7,9,15H,2-6,8H2,1H3
InChIKeyGCWQXIAXRLCVOR-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.01
Rot. Bonds5

About 4-bromo-2-butyl-5-(oxolan-3-ylamino)pyridazin-3-one

4-bromo-2-butyl-5-(oxolan-3-ylamino)pyridazin-3-one (PubChem CID 114440486) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 4-bromo-2-butyl-5-(oxolan-3-ylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-butyl-5-(oxolan-3-ylamino)pyridazin-3-one
PubChem CID114440486
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name4-bromo-2-butyl-5-(oxolan-3-ylamino)pyridazin-3-one
SMILESCCCCn1ncc(NC2CCOC2)c(Br)c1=O
InChIInChI=1S/C12H18BrN3O2/c1-2-3-5-16-12(17)11(13)10(7-14-16)15-9-4-6-18-8-9/h7,9,15H,2-6,8H2,1H3
InChIKeyGCWQXIAXRLCVOR-UHFFFAOYSA-N
XLogP2.01
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-(2-methoxyethyl)-5-(oxan-4-ylamino)pyridazin-3-one
CID 114433735
4-bromo-2-butyl-5-[(1-ethylpiperidin-3-yl)amino]pyridazin-3-one
CID 114434811
4-bromo-5-(cyclooctylamino)-2-propylpyridazin-3-one
CID 114432224
4-bromo-2-butyl-5-(1-cyclopropylethylamino)pyridazin-3-one
CID 114433336
4-bromo-2-butyl-5-(3-cyclopropylpropylamino)pyridazin-3-one
CID 114443400
4-bromo-2-butyl-5-[(2-oxopiperidin-3-yl)amino]pyridazin-3-one
CID 114436813
4-chloro-2-ethyl-5-(oxolan-3-ylamino)pyridazin-3-one
CID 114440472
5-(2-aminoethylamino)-4-bromo-2-butylpyridazin-3-one
CID 114444079
4-bromo-2-butyl-5-(1-cyclopropylpropan-2-ylamino)pyridazin-3-one
CID 114438353
4-bromo-2-butyl-5-(pyrrolidin-3-ylmethylamino)pyridazin-3-one
CID 114446545
4-bromo-2-butyl-5-(3,3-dimethylbutylamino)pyridazin-3-one
CID 114443259
4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-propylpyridazin-3-one
CID 106996089

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-butyl-5-(oxolan-3-ylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-butyl-5-(oxolan-3-ylamino)pyridazin-3-one (CID 114440486) is 4-bromo-2-butyl-5-(oxolan-3-ylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-butyl-5-(oxolan-3-ylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-butyl-5-(oxolan-3-ylamino)pyridazin-3-one is CCCCn1ncc(NC2CCOC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-butyl-5-(oxolan-3-ylamino)pyridazin-3-one?
The InChIKey is GCWQXIAXRLCVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-2-3-5-16-12(17)11(13)10(7-14-16)15-9-4-6-18-8-9/h7,9,15H,2-6,8H2,1H3.
What are the key properties of 4-bromo-2-butyl-5-(oxolan-3-ylamino)pyridazin-3-one?
4-bromo-2-butyl-5-(oxolan-3-ylamino)pyridazin-3-one has a molecular weight of 316.20 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-butyl-5-(oxolan-3-ylamino)pyridazin-3-one is sourced from PubChem (CID 114440486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).