7-(methylaminomethyl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C10H12F3N3O — CID 171493591

IUPAC7-(methylaminomethyl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCNCC1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C10H12F3N3O/c1-14-4-5-2-3-6-7(10(11,12)13)9(17)16-15-8(5)6/h5,14H,2-4H2,1H3,(H,16,17)
InChIKeyJNACJRZDJPWXJE-UHFFFAOYSA-N
MW247.22 g/mol
LogP1.04
Rot. Bonds2

About 7-(methylaminomethyl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

7-(methylaminomethyl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493591) has the molecular formula C10H12F3N3O and a molecular weight of 247.22 g/mol. Its IUPAC name is 7-(methylaminomethyl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name7-(methylaminomethyl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171493591
Molecular FormulaC10H12F3N3O
Molecular Weight247.22 g/mol
Exact Mass247.09
IUPAC Name7-(methylaminomethyl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCNCC1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C10H12F3N3O/c1-14-4-5-2-3-6-7(10(11,12)13)9(17)16-15-8(5)6/h5,14H,2-4H2,1H3,(H,16,17)
InChIKeyJNACJRZDJPWXJE-UHFFFAOYSA-N
XLogP1.04
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
7-Amino-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493246
4-(1-Fluoroethyl)-7-(methylamino)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493397
4-(trifluoromethyl)-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridazine-7-carboxamide
CID 176274827
3-[[6-methyl-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide
CID 171492787
N-butyl-2-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]methylamino]-N-propylacetamide
CID 171492902
N-(2-ethylpentyl)-N-(2-methylpropyl)-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanamide
CID 171492973
N-(2-ethylpentyl)-N-(2-methylbutyl)-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanamide
CID 171492994
N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]butanamide
CID 171493206
2-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide
CID 171493482
7-(Dimethylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493506

Frequently Asked Questions

What is the IUPAC name of 7-(methylaminomethyl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of 7-(methylaminomethyl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493591) is 7-(methylaminomethyl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 7-(methylaminomethyl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for 7-(methylaminomethyl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is CNCC1CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of 7-(methylaminomethyl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is JNACJRZDJPWXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O/c1-14-4-5-2-3-6-7(10(11,12)13)9(17)16-15-8(5)6/h5,14H,2-4H2,1H3,(H,16,17).
What are the key properties of 7-(methylaminomethyl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
7-(methylaminomethyl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 247.22 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methylaminomethyl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).