6-(4-chlorophenyl)-3-oxo-2-pyridazin-4-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide

C18H13ClF3N5O3 — CID 135303746

IUPAC6-(4-chlorophenyl)-3-oxo-2-pyridazin-4-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide
SMILESO=C(NC[C@H](O)C(F)(F)F)c1cc(-c2ccc(Cl)cc2)nn(-c2ccnnc2)c1=O
InChIInChI=1S/C18H13ClF3N5O3/c19-11-3-1-10(2-4-11)14-7-13(16(29)23-9-15(28)18(20,21)22)17(30)27(26-14)12-5-6-24-25-8-12/h1-8,15,28H,9H2,(H,23,29)/t15-/m0/s1
InChIKeyJBWIOBDAGZLICF-HNNXBMFYSA-N
MW439.78 g/mol
LogP2.00
Rot. Bonds5

About 6-(4-chlorophenyl)-3-oxo-2-pyridazin-4-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide

6-(4-chlorophenyl)-3-oxo-2-pyridazin-4-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide (PubChem CID 135303746) has the molecular formula C18H13ClF3N5O3 and a molecular weight of 439.78 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-oxo-2-pyridazin-4-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-oxo-2-pyridazin-4-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide
PubChem CID135303746
Molecular FormulaC18H13ClF3N5O3
Molecular Weight439.78 g/mol
Exact Mass439.07
IUPAC Name6-(4-chlorophenyl)-3-oxo-2-pyridazin-4-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide
SMILESO=C(NC[C@H](O)C(F)(F)F)c1cc(-c2ccc(Cl)cc2)nn(-c2ccnnc2)c1=O
InChIInChI=1S/C18H13ClF3N5O3/c19-11-3-1-10(2-4-11)14-7-13(16(29)23-9-15(28)18(20,21)22)17(30)27(26-14)12-5-6-24-25-8-12/h1-8,15,28H,9H2,(H,23,29)/t15-/m0/s1
InChIKeyJBWIOBDAGZLICF-HNNXBMFYSA-N
XLogP2.00
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.78
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-oxo-2-pyridazin-4-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-3-oxo-2-pyridazin-4-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide (CID 135303746) is 6-(4-chlorophenyl)-3-oxo-2-pyridazin-4-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-3-oxo-2-pyridazin-4-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-3-oxo-2-pyridazin-4-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide is O=C(NC[C@H](O)C(F)(F)F)c1cc(-c2ccc(Cl)cc2)nn(-c2ccnnc2)c1=O.
What is the InChIKey of 6-(4-chlorophenyl)-3-oxo-2-pyridazin-4-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide?
The InChIKey is JBWIOBDAGZLICF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H13ClF3N5O3/c19-11-3-1-10(2-4-11)14-7-13(16(29)23-9-15(28)18(20,21)22)17(30)27(26-14)12-5-6-24-25-8-12/h1-8,15,28H,9H2,(H,23,29)/t15-/m0/s1.
What are the key properties of 6-(4-chlorophenyl)-3-oxo-2-pyridazin-4-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide?
6-(4-chlorophenyl)-3-oxo-2-pyridazin-4-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide has a molecular weight of 439.78 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-oxo-2-pyridazin-4-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide is sourced from PubChem (CID 135303746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).