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

C18H17ClFN3O3 — CID 90429631

IUPAC6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)COc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc21
InChIInChI=1S/C18H17ClFN3O3/c1-2-5-21-13-8-11(12(20)9-14(13)26-10-15(21)24)16-17(19)22-6-3-4-7-23(22)18(16)25/h2,8-9H,1,3-7,10H2
InChIKeyCKXKWJSHEOXNRI-UHFFFAOYSA-N
MW377.80 g/mol
LogP2.81
Rot. Bonds3

About 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-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-4-prop-2-enyl-1,4-benzoxazin-3-one (PubChem CID 90429631) has the molecular formula C18H17ClFN3O3 and a molecular weight of 377.80 g/mol. Its IUPAC name is 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-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-4-prop-2-enyl-1,4-benzoxazin-3-one
PubChem CID90429631
Molecular FormulaC18H17ClFN3O3
Molecular Weight377.80 g/mol
Exact Mass377.09
IUPAC Name6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)COc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc21
InChIInChI=1S/C18H17ClFN3O3/c1-2-5-21-13-8-11(12(20)9-14(13)26-10-15(21)24)16-17(19)22-6-3-4-7-23(22)18(16)25/h2,8-9H,1,3-7,10H2
InChIKeyCKXKWJSHEOXNRI-UHFFFAOYSA-N
XLogP2.81
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.80
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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-4-prop-2-enyl-1,4-benzoxazin-3-one (CID 90429631) is 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-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-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-4-prop-2-enyl-1,4-benzoxazin-3-one is C=CCN1C(=O)COc2cc(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-4-prop-2-enyl-1,4-benzoxazin-3-one?
The InChIKey is CKXKWJSHEOXNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O3/c1-2-5-21-13-8-11(12(20)9-14(13)26-10-15(21)24)16-17(19)22-6-3-4-7-23(22)18(16)25/h2,8-9H,1,3-7,10H2.
What are the key properties of 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-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-4-prop-2-enyl-1,4-benzoxazin-3-one has a molecular weight of 377.80 g/mol, XLogP of 2.81, 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-4-prop-2-enyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 90429631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).