N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]butanamide

C12H14F3N3O2 — CID 171493206

IUPACN-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]butanamide
SMILESCCCC(=O)NC1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C12H14F3N3O2/c1-2-3-8(19)16-7-5-4-6-9(12(13,14)15)11(20)18-17-10(6)7/h7H,2-5H2,1H3,(H,16,19)(H,18,20)
InChIKeyNYWAAOUGABDIBN-UHFFFAOYSA-N
MW289.26 g/mol
LogP1.69
Rot. Bonds3

About N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]butanamide

N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]butanamide (PubChem CID 171493206) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]butanamide.

Molecular Properties

Compound NameN-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]butanamide
PubChem CID171493206
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC NameN-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]butanamide
SMILESCCCC(=O)NC1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C12H14F3N3O2/c1-2-3-8(19)16-7-5-4-6-9(12(13,14)15)11(20)18-17-10(6)7/h7H,2-5H2,1H3,(H,16,19)(H,18,20)
InChIKeyNYWAAOUGABDIBN-UHFFFAOYSA-N
XLogP1.69
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;1-cyclopropylethanone
CID 171492977
7-(Methylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493031
N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide
CID 171493050
(2R)-2-amino-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide
CID 171493060
butane;N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]butanamide
CID 171493205
7-Amino-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493246
(2S)-2-amino-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide
CID 171493298
4-(1-Fluoroethyl)-7-(methylamino)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493397
1-cyclopropylethanone;3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide
CID 171493537
3-(6-oxo-1,6-dihydropyridazin-3-yl)-N-(3,3,3-trifluoropropyl)propanamide
CID 118787494
2-(3-oxo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridazin-2-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 122280068
N-[(3,4-diethyl-6-oxo-1H-pyridazin-5-yl)methyl]-3,3,3-trifluoro-2-methylpropanamide
CID 137989522

Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]butanamide?
The IUPAC name of N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]butanamide (CID 171493206) is N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]butanamide.
What is the SMILES notation for N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]butanamide?
The canonical SMILES for N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]butanamide is CCCC(=O)NC1CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]butanamide?
The InChIKey is NYWAAOUGABDIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c1-2-3-8(19)16-7-5-4-6-9(12(13,14)15)11(20)18-17-10(6)7/h7H,2-5H2,1H3,(H,16,19)(H,18,20).
What are the key properties of N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]butanamide?
N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]butanamide has a molecular weight of 289.26 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]butanamide is sourced from PubChem (CID 171493206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).