N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]-2-(4-chlorophenyl)acetamide

C21H17Cl3FN3O2 — CID 90434546

IUPACN-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]-2-(4-chlorophenyl)acetamide
SMILESO=C(Cc1ccc(Cl)cc1)Nc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C21H17Cl3FN3O2/c22-13-5-3-12(4-6-13)9-18(29)26-17-10-14(16(25)11-15(17)23)19-20(24)27-7-1-2-8-28(27)21(19)30/h3-6,10-11H,1-2,7-9H2,(H,26,29)
InChIKeyDCJPEIFEJSQQMK-UHFFFAOYSA-N
MW468.74 g/mol
LogP5.39
Rot. Bonds4

About N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]-2-(4-chlorophenyl)acetamide

N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]-2-(4-chlorophenyl)acetamide (PubChem CID 90434546) has the molecular formula C21H17Cl3FN3O2 and a molecular weight of 468.74 g/mol. Its IUPAC name is N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]-2-(4-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]-2-(4-chlorophenyl)acetamide
PubChem CID90434546
Molecular FormulaC21H17Cl3FN3O2
Molecular Weight468.74 g/mol
Exact Mass467.04
IUPAC NameN-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]-2-(4-chlorophenyl)acetamide
SMILESO=C(Cc1ccc(Cl)cc1)Nc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C21H17Cl3FN3O2/c22-13-5-3-12(4-6-13)9-18(29)26-17-10-14(16(25)11-15(17)23)19-20(24)27-7-1-2-8-28(27)21(19)30/h3-6,10-11H,1-2,7-9H2,(H,26,29)
InChIKeyDCJPEIFEJSQQMK-UHFFFAOYSA-N
XLogP5.39
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.74
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]-2-(4-chlorophenyl)acetamide?
The IUPAC name of N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]-2-(4-chlorophenyl)acetamide (CID 90434546) is N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]-2-(4-chlorophenyl)acetamide.
What is the SMILES notation for N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]-2-(4-chlorophenyl)acetamide?
The canonical SMILES for N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]-2-(4-chlorophenyl)acetamide is O=C(Cc1ccc(Cl)cc1)Nc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl.
What is the InChIKey of N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]-2-(4-chlorophenyl)acetamide?
The InChIKey is DCJPEIFEJSQQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3FN3O2/c22-13-5-3-12(4-6-13)9-18(29)26-17-10-14(16(25)11-15(17)23)19-20(24)27-7-1-2-8-28(27)21(19)30/h3-6,10-11H,1-2,7-9H2,(H,26,29).
What are the key properties of N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]-2-(4-chlorophenyl)acetamide?
N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]-2-(4-chlorophenyl)acetamide has a molecular weight of 468.74 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]-2-(4-chlorophenyl)acetamide is sourced from PubChem (CID 90434546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).