2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

C21H15F3N4O2 — CID 134475470

IUPAC2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESCC(C(=O)Nc1ccc(C(F)(F)F)cc1)n1nc(-c2cccc(C#N)c2)ccc1=O
InChIInChI=1S/C21H15F3N4O2/c1-13(20(30)26-17-7-5-16(6-8-17)21(22,23)24)28-19(29)10-9-18(27-28)15-4-2-3-14(11-15)12-25/h2-11,13H,1H3,(H,26,30)
InChIKeyDWVCDWWPTURSHH-UHFFFAOYSA-N
MW412.37 g/mol
LogP4.00
Rot. Bonds4

About 2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 134475470) has the molecular formula C21H15F3N4O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is 2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID134475470
Molecular FormulaC21H15F3N4O2
Molecular Weight412.37 g/mol
Exact Mass412.11
IUPAC Name2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESCC(C(=O)Nc1ccc(C(F)(F)F)cc1)n1nc(-c2cccc(C#N)c2)ccc1=O
InChIInChI=1S/C21H15F3N4O2/c1-13(20(30)26-17-7-5-16(6-8-17)21(22,23)24)28-19(29)10-9-18(27-28)15-4-2-3-14(11-15)12-25/h2-11,13H,1H3,(H,26,30)
InChIKeyDWVCDWWPTURSHH-UHFFFAOYSA-N
XLogP4.00
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1,1-difluoroethyl)phenyl]-2-[6-oxo-3-[4-(trifluoromethyl)phenyl]pyridazin-1-yl]propanamide
CID 159216015
N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanamide
CID 121075835
2-[3-(2-chloro-1,3-thiazol-4-yl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 134481227
2-[3-(4-cyclopropylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide;ethane;molecular hydrogen;2-[6-oxo-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 142338860
N-(3-cyanophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 78797006
N-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]propanamide
CID 142338864
N-[4-(1,1-difluoroethyl)-2-fluorophenyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]propanamide
CID 158133710
(2S)-N-(3-methoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)propanamide
CID 28623082
N-(3-cyanophenyl)-2-imidazol-1-ylpropanamide
CID 43176832
2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 90517531
N-[4-(1,1-difluoroethyl)phenyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-2-phenylacetamide
CID 158133714
2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-(4-phenoxyphenyl)propanamide
CID 121100942

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide (CID 134475470) is 2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide is CC(C(=O)Nc1ccc(C(F)(F)F)cc1)n1nc(-c2cccc(C#N)c2)ccc1=O.
What is the InChIKey of 2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is DWVCDWWPTURSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2/c1-13(20(30)26-17-7-5-16(6-8-17)21(22,23)24)28-19(29)10-9-18(27-28)15-4-2-3-14(11-15)12-25/h2-11,13H,1H3,(H,26,30).
What are the key properties of 2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide?
2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 412.37 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 134475470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).