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

C19H19ClFN3O3 — CID 90429643

IUPAC6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)C(C)Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc21
InChIInChI=1S/C19H19ClFN3O3/c1-3-6-22-14-9-12(13(21)10-15(14)27-11(2)18(22)25)16-17(20)23-7-4-5-8-24(23)19(16)26/h3,9-11H,1,4-8H2,2H3
InChIKeyCDFSZNYOTRKWAN-UHFFFAOYSA-N
MW391.83 g/mol
LogP3.20
Rot. Bonds3

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

6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one (PubChem CID 90429643) has the molecular formula C19H19ClFN3O3 and a molecular weight of 391.83 g/mol. Its IUPAC name is 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
PubChem CID90429643
Molecular FormulaC19H19ClFN3O3
Molecular Weight391.83 g/mol
Exact Mass391.11
IUPAC Name6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)C(C)Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc21
InChIInChI=1S/C19H19ClFN3O3/c1-3-6-22-14-9-12(13(21)10-15(14)27-11(2)18(22)25)16-17(20)23-7-4-5-8-24(23)19(16)26/h3,9-11H,1,4-8H2,2H3
InChIKeyCDFSZNYOTRKWAN-UHFFFAOYSA-N
XLogP3.20
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 53.20
H-Bond Donors ≤ 50
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 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one (CID 90429643) is 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one is C=CCN1C(=O)C(C)Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc21.
What is the InChIKey of 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one?
The InChIKey is CDFSZNYOTRKWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O3/c1-3-6-22-14-9-12(13(21)10-15(14)27-11(2)18(22)25)16-17(20)23-7-4-5-8-24(23)19(16)26/h3,9-11H,1,4-8H2,2H3.
What are the key properties of 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one?
6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one has a molecular weight of 391.83 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 90429643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).