4-but-2-ynyl-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-1,4-benzoxazin-3-one

C19H17ClFN3O3 — CID 90429639

IUPAC4-but-2-ynyl-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-1,4-benzoxazin-3-one
SMILESCC#CCN1C(=O)COc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc21
InChIInChI=1S/C19H17ClFN3O3/c1-2-3-6-22-14-9-12(13(21)10-15(14)27-11-16(22)25)17-18(20)23-7-4-5-8-24(23)19(17)26/h9-10H,4-8,11H2,1H3
InChIKeyFYAYVACEGCETND-UHFFFAOYSA-N
MW389.81 g/mol
LogP2.65
Rot. Bonds2

About 4-but-2-ynyl-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-1,4-benzoxazin-3-one

4-but-2-ynyl-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-1,4-benzoxazin-3-one (PubChem CID 90429639) has the molecular formula C19H17ClFN3O3 and a molecular weight of 389.81 g/mol. Its IUPAC name is 4-but-2-ynyl-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-but-2-ynyl-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-1,4-benzoxazin-3-one
PubChem CID90429639
Molecular FormulaC19H17ClFN3O3
Molecular Weight389.81 g/mol
Exact Mass389.09
IUPAC Name4-but-2-ynyl-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-1,4-benzoxazin-3-one
SMILESCC#CCN1C(=O)COc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc21
InChIInChI=1S/C19H17ClFN3O3/c1-2-3-6-22-14-9-12(13(21)10-15(14)27-11-16(22)25)17-18(20)23-7-4-5-8-24(23)19(17)26/h9-10H,4-8,11H2,1H3
InChIKeyFYAYVACEGCETND-UHFFFAOYSA-N
XLogP2.65
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.81
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynyl-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-1,4-benzoxazin-3-one?
The IUPAC name of 4-but-2-ynyl-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-1,4-benzoxazin-3-one (CID 90429639) is 4-but-2-ynyl-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-but-2-ynyl-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-but-2-ynyl-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-1,4-benzoxazin-3-one is CC#CCN1C(=O)COc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc21.
What is the InChIKey of 4-but-2-ynyl-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-1,4-benzoxazin-3-one?
The InChIKey is FYAYVACEGCETND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O3/c1-2-3-6-22-14-9-12(13(21)10-15(14)27-11-16(22)25)17-18(20)23-7-4-5-8-24(23)19(17)26/h9-10H,4-8,11H2,1H3.
What are the key properties of 4-but-2-ynyl-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-1,4-benzoxazin-3-one?
4-but-2-ynyl-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-1,4-benzoxazin-3-one has a molecular weight of 389.81 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynyl-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-1,4-benzoxazin-3-one is sourced from PubChem (CID 90429639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).