7-(difluoromethyl)-1-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4,4a,8a-tetrahydro-2H-quinoline;ethane;hexane

C24H38F5N3 — CID 145090778

IUPAC7-(difluoromethyl)-1-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4,4a,8a-tetrahydro-2H-quinoline;ethane;hexane
SMILESCC.CCCCCC.CN1CCCC2C=C(c3cn(C)nc3C(F)(F)F)C(C(F)F)=CC21
InChIInChI=1S/C16H18F5N3.C6H14.C2H6/c1-23-5-3-4-9-6-10(11(15(17)18)7-13(9)23)12-8-24(2)22-14(12)16(19,20)21;1-3-5-6-4-2;1-2/h6-9,13,15H,3-5H2,1-2H3;3-6H2,1-2H3;1-2H3
InChIKeyPJFMDSYTZVQWOU-UHFFFAOYSA-N
MW463.58 g/mol
LogP7.35
Rot. Bonds5

About 7-(difluoromethyl)-1-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4,4a,8a-tetrahydro-2H-quinoline;ethane;hexane

7-(difluoromethyl)-1-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4,4a,8a-tetrahydro-2H-quinoline;ethane;hexane (PubChem CID 145090778) has the molecular formula C24H38F5N3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 7-(difluoromethyl)-1-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4,4a,8a-tetrahydro-2H-quinoline;ethane;hexane.

Molecular Properties

Compound Name7-(difluoromethyl)-1-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4,4a,8a-tetrahydro-2H-quinoline;ethane;hexane
PubChem CID145090778
Molecular FormulaC24H38F5N3
Molecular Weight463.58 g/mol
Exact Mass463.30
IUPAC Name7-(difluoromethyl)-1-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4,4a,8a-tetrahydro-2H-quinoline;ethane;hexane
SMILESCC.CCCCCC.CN1CCCC2C=C(c3cn(C)nc3C(F)(F)F)C(C(F)F)=CC21
InChIInChI=1S/C16H18F5N3.C6H14.C2H6/c1-23-5-3-4-9-6-10(11(15(17)18)7-13(9)23)12-8-24(2)22-14(12)16(19,20)21;1-3-5-6-4-2;1-2/h6-9,13,15H,3-5H2,1-2H3;3-6H2,1-2H3;1-2H3
InChIKeyPJFMDSYTZVQWOU-UHFFFAOYSA-N
XLogP7.35
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2,6-difluorophenyl)ethyl]-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidine
CID 56864672
1-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperazine
CID 89677219
4-(Cyclopenten-1-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 90162174
4-(Cyclohexen-1-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 90162202
1-Propan-2-yl-4-propyl-3-(trifluoromethyl)pyrazole
CID 90162775
4-(Cyclohexen-1-yl)-1-methyl-3-(trifluoromethyl)pyrazole
CID 90167694
4-(Cyclopenten-1-yl)-1-methyl-3-(trifluoromethyl)pyrazole
CID 90167974
4-(Cyclopenten-1-yl)-1-ethyl-3-(trifluoromethyl)pyrazole
CID 118357671
5-Tert-butyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole
CID 126749930
(E)-3-[1-[(4Z,6E)-7-fluoroocta-4,6-dien-2-yl]-5-(trifluoromethyl)pyrazol-4-yl]-N,2-dimethylhex-2-en-1-imine
CID 132064791
4-Butan-2-yl-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 134578340
(2Z)-2-[1-[1-ethyl-3-(2-fluoro-3-methylcyclohexa-1,5-dien-1-yl)pyrazol-4-yl]prop-2-enylidene]-1-methylpyrimidine
CID 134594421

Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-1-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4,4a,8a-tetrahydro-2H-quinoline;ethane;hexane?
The IUPAC name of 7-(difluoromethyl)-1-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4,4a,8a-tetrahydro-2H-quinoline;ethane;hexane (CID 145090778) is 7-(difluoromethyl)-1-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4,4a,8a-tetrahydro-2H-quinoline;ethane;hexane.
What is the SMILES notation for 7-(difluoromethyl)-1-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4,4a,8a-tetrahydro-2H-quinoline;ethane;hexane?
The canonical SMILES for 7-(difluoromethyl)-1-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4,4a,8a-tetrahydro-2H-quinoline;ethane;hexane is CC.CCCCCC.CN1CCCC2C=C(c3cn(C)nc3C(F)(F)F)C(C(F)F)=CC21.
What is the InChIKey of 7-(difluoromethyl)-1-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4,4a,8a-tetrahydro-2H-quinoline;ethane;hexane?
The InChIKey is PJFMDSYTZVQWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F5N3.C6H14.C2H6/c1-23-5-3-4-9-6-10(11(15(17)18)7-13(9)23)12-8-24(2)22-14(12)16(19,20)21;1-3-5-6-4-2;1-2/h6-9,13,15H,3-5H2,1-2H3;3-6H2,1-2H3;1-2H3.
What are the key properties of 7-(difluoromethyl)-1-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4,4a,8a-tetrahydro-2H-quinoline;ethane;hexane?
7-(difluoromethyl)-1-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4,4a,8a-tetrahydro-2H-quinoline;ethane;hexane has a molecular weight of 463.58 g/mol, XLogP of 7.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-1-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4,4a,8a-tetrahydro-2H-quinoline;ethane;hexane is sourced from PubChem (CID 145090778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).