1-(1-fluorocyclohexyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone

C21H22FN3O — CID 147094002

IUPAC1-(1-fluorocyclohexyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)C4(F)CCCCC4)cc3c2)cn1
InChIInChI=1S/C21H22FN3O/c1-25-14-18(13-24-25)15-5-6-16-12-23-19(10-17(16)9-15)11-20(26)21(22)7-3-2-4-8-21/h5-6,9-10,12-14H,2-4,7-8,11H2,1H3
InChIKeyBJJDMBAZENCLLS-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.42
Rot. Bonds4

About 1-(1-fluorocyclohexyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone

1-(1-fluorocyclohexyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 147094002) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is 1-(1-fluorocyclohexyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-(1-fluorocyclohexyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID147094002
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name1-(1-fluorocyclohexyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)C4(F)CCCCC4)cc3c2)cn1
InChIInChI=1S/C21H22FN3O/c1-25-14-18(13-24-25)15-5-6-16-12-23-19(10-17(16)9-15)11-20(26)21(22)7-3-2-4-8-21/h5-6,9-10,12-14H,2-4,7-8,11H2,1H3
InChIKeyBJJDMBAZENCLLS-UHFFFAOYSA-N
XLogP4.42
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzamide
CID 165430631
N-methyl-4-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)isoquinoline-6-carboxamide
CID 118660909
2-(3,4-dimethylphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]quinoline-4-carboxamide
CID 995079
(3,3-difluoroazetidin-1-yl)(4-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)isoquinolin-6-yl)methanone
CID 118660724
3-[2-methyl-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzamide
CID 166490586
N-methyl-4-[1-[(E)-2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethenyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzamide
CID 168286665
2-(3,4-dimethylphenyl)-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]quinoline-4-carboxamide
CID 3415782
2-(3,4-dimethylphenyl)-N'-[(1,5-dimethyl-1H-pyrazol-4-yl)methylene]-4-quinolinecarbohydrazide
CID 5455026
2-(2,4-dimethylphenyl)-N'-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methylene]-4-quinolinecarbohydrazide
CID 6874890
2-(3,4-dimethylphenyl)-N'-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methylene]-4-quinolinecarbohydrazide
CID 6874891
2-(1-Ethyl-3-naphthalen-1-ylpyrazol-5-yl)pyridine
CID 137658409
1-(4-Isoquinolin-4-ylpiperazin-1-yl)-2-(1-methylpyrazol-3-yl)ethanone
CID 155525917

Frequently Asked Questions

What is the IUPAC name of 1-(1-fluorocyclohexyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-(1-fluorocyclohexyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (CID 147094002) is 1-(1-fluorocyclohexyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-(1-fluorocyclohexyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-(1-fluorocyclohexyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is Cn1cc(-c2ccc3cnc(CC(=O)C4(F)CCCCC4)cc3c2)cn1.
What is the InChIKey of 1-(1-fluorocyclohexyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is BJJDMBAZENCLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-25-14-18(13-24-25)15-5-6-16-12-23-19(10-17(16)9-15)11-20(26)21(22)7-3-2-4-8-21/h5-6,9-10,12-14H,2-4,7-8,11H2,1H3.
What are the key properties of 1-(1-fluorocyclohexyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
1-(1-fluorocyclohexyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 351.43 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-fluorocyclohexyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 147094002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).