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

C19H21ClFN3O3 — CID 90429661

IUPAC6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-(2-methylpropyl)-4H-1,4-benzoxazin-3-one
SMILESCC(C)CC1Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc2NC1=O
InChIInChI=1S/C19H21ClFN3O3/c1-10(2)7-15-18(25)22-13-8-11(12(21)9-14(13)27-15)16-17(20)23-5-3-4-6-24(23)19(16)26/h8-10,15H,3-7H2,1-2H3,(H,22,25)
InChIKeyOBLRXNCXBZTVBT-UHFFFAOYSA-N
MW393.85 g/mol
LogP3.65
Rot. Bonds3

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

6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-(2-methylpropyl)-4H-1,4-benzoxazin-3-one (PubChem CID 90429661) has the molecular formula C19H21ClFN3O3 and a molecular weight of 393.85 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-(2-methylpropyl)-4H-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-(2-methylpropyl)-4H-1,4-benzoxazin-3-one
PubChem CID90429661
Molecular FormulaC19H21ClFN3O3
Molecular Weight393.85 g/mol
Exact Mass393.13
IUPAC Name6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-(2-methylpropyl)-4H-1,4-benzoxazin-3-one
SMILESCC(C)CC1Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc2NC1=O
InChIInChI=1S/C19H21ClFN3O3/c1-10(2)7-15-18(25)22-13-8-11(12(21)9-14(13)27-15)16-17(20)23-5-3-4-6-24(23)19(16)26/h8-10,15H,3-7H2,1-2H3,(H,22,25)
InChIKeyOBLRXNCXBZTVBT-UHFFFAOYSA-N
XLogP3.65
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(2-methylpropyl)-4H-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-(2-methylpropyl)-4H-1,4-benzoxazin-3-one (CID 90429661) is 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-(2-methylpropyl)-4H-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-(2-methylpropyl)-4H-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-(2-methylpropyl)-4H-1,4-benzoxazin-3-one is CC(C)CC1Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc2NC1=O.
What is the InChIKey of 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-(2-methylpropyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is OBLRXNCXBZTVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O3/c1-10(2)7-15-18(25)22-13-8-11(12(21)9-14(13)27-15)16-17(20)23-5-3-4-6-24(23)19(16)26/h8-10,15H,3-7H2,1-2H3,(H,22,25).
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-(2-methylpropyl)-4H-1,4-benzoxazin-3-one?
6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-(2-methylpropyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 393.85 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 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-(2-methylpropyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 90429661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).