7-[methyl(3-methylbut-3-enyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C14H18F3N3O — CID 171493323

IUPAC7-[methyl(3-methylbut-3-enyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESC=C(C)CCN(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C14H18F3N3O/c1-8(2)6-7-20(3)10-5-4-9-11(14(15,16)17)13(21)19-18-12(9)10/h10H,1,4-7H2,2-3H3,(H,19,21)
InChIKeyIUVHELLWMMYGGO-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.67
Rot. Bonds4

About 7-[methyl(3-methylbut-3-enyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

7-[methyl(3-methylbut-3-enyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493323) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 7-[methyl(3-methylbut-3-enyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name7-[methyl(3-methylbut-3-enyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171493323
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name7-[methyl(3-methylbut-3-enyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESC=C(C)CCN(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C14H18F3N3O/c1-8(2)6-7-20(3)10-5-4-9-11(14(15,16)17)13(21)19-18-12(9)10/h10H,1,4-7H2,2-3H3,(H,19,21)
InChIKeyIUVHELLWMMYGGO-UHFFFAOYSA-N
XLogP2.67
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethane;7-[ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492768
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
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
4-(1-Fluoroethyl)-7-(methylamino)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493397
CID 171493445
CID 171493445
7-[Methyl(5-propylnon-1-en-2-yl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;uranium
CID 171493576
3-[3-(dimethylamino)propyl]-4-(trifluoromethyl)-1H-pyridazin-6-one
CID 172281874
N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]pentanamide
CID 171492669
N-butyl-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide
CID 171492727
7-[Methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492736

Frequently Asked Questions

What is the IUPAC name of 7-[methyl(3-methylbut-3-enyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of 7-[methyl(3-methylbut-3-enyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493323) is 7-[methyl(3-methylbut-3-enyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 7-[methyl(3-methylbut-3-enyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for 7-[methyl(3-methylbut-3-enyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is C=C(C)CCN(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of 7-[methyl(3-methylbut-3-enyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is IUVHELLWMMYGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c1-8(2)6-7-20(3)10-5-4-9-11(14(15,16)17)13(21)19-18-12(9)10/h10H,1,4-7H2,2-3H3,(H,19,21).
What are the key properties of 7-[methyl(3-methylbut-3-enyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
7-[methyl(3-methylbut-3-enyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 301.31 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[methyl(3-methylbut-3-enyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).