1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-6-oxopyridazine-3-carboxamide

C12H17F2N3O3 — CID 104857417

IUPAC1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-6-oxopyridazine-3-carboxamide
SMILESCCCCn1nc(C(=O)NCC(F)(F)CO)ccc1=O
InChIInChI=1S/C12H17F2N3O3/c1-2-3-6-17-10(19)5-4-9(16-17)11(20)15-7-12(13,14)8-18/h4-5,18H,2-3,6-8H2,1H3,(H,15,20)
InChIKeyVBBCGUBIUYURFJ-UHFFFAOYSA-N
MW289.28 g/mol
LogP0.40
Rot. Bonds7

About 1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-6-oxopyridazine-3-carboxamide

1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-6-oxopyridazine-3-carboxamide (PubChem CID 104857417) has the molecular formula C12H17F2N3O3 and a molecular weight of 289.28 g/mol. Its IUPAC name is 1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-6-oxopyridazine-3-carboxamide
PubChem CID104857417
Molecular FormulaC12H17F2N3O3
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Name1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-6-oxopyridazine-3-carboxamide
SMILESCCCCn1nc(C(=O)NCC(F)(F)CO)ccc1=O
InChIInChI=1S/C12H17F2N3O3/c1-2-3-6-17-10(19)5-4-9(16-17)11(20)15-7-12(13,14)8-18/h4-5,18H,2-3,6-8H2,1H3,(H,15,20)
InChIKeyVBBCGUBIUYURFJ-UHFFFAOYSA-N
XLogP0.40
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-6-oxopyridazine-3-carboxamide (CID 104857417) is 1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-6-oxopyridazine-3-carboxamide is CCCCn1nc(C(=O)NCC(F)(F)CO)ccc1=O.
What is the InChIKey of 1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is VBBCGUBIUYURFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O3/c1-2-3-6-17-10(19)5-4-9(16-17)11(20)15-7-12(13,14)8-18/h4-5,18H,2-3,6-8H2,1H3,(H,15,20).
What are the key properties of 1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-6-oxopyridazine-3-carboxamide?
1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 289.28 g/mol, XLogP of 0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 104857417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).