2-cyclohexyl-3-ethyl-8-[2-(1-methylpyrazol-4-yl)ethynyl]isoquinolin-1-one

C23H25N3O — CID 144824874

IUPAC2-cyclohexyl-3-ethyl-8-[2-(1-methylpyrazol-4-yl)ethynyl]isoquinolin-1-one
SMILESCCc1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1C1CCCCC1
InChIInChI=1S/C23H25N3O/c1-3-20-14-19-9-7-8-18(13-12-17-15-24-25(2)16-17)22(19)23(27)26(20)21-10-5-4-6-11-21/h7-9,14-16,21H,3-6,10-11H2,1-2H3
InChIKeyOPNXPNZYKXLDOP-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.20
Rot. Bonds2

About 2-cyclohexyl-3-ethyl-8-[2-(1-methylpyrazol-4-yl)ethynyl]isoquinolin-1-one

2-cyclohexyl-3-ethyl-8-[2-(1-methylpyrazol-4-yl)ethynyl]isoquinolin-1-one (PubChem CID 144824874) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-cyclohexyl-3-ethyl-8-[2-(1-methylpyrazol-4-yl)ethynyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-cyclohexyl-3-ethyl-8-[2-(1-methylpyrazol-4-yl)ethynyl]isoquinolin-1-one
PubChem CID144824874
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name2-cyclohexyl-3-ethyl-8-[2-(1-methylpyrazol-4-yl)ethynyl]isoquinolin-1-one
SMILESCCc1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1C1CCCCC1
InChIInChI=1S/C23H25N3O/c1-3-20-14-19-9-7-8-18(13-12-17-15-24-25(2)16-17)22(19)23(27)26(20)21-10-5-4-6-11-21/h7-9,14-16,21H,3-6,10-11H2,1-2H3
InChIKeyOPNXPNZYKXLDOP-UHFFFAOYSA-N
XLogP4.20
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1H-pyrazol-1-yl)(o-tolyl)methanone
CID 685230
6-(3-aminopropyl)-9-(1-methyl-1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one
CID 44443524
2-benzyl-N-(1-methyl-1H-pyrazol-4-yl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
CID 56761670
2-[3-(1-Methylpyrazol-4-yl)propanoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
CID 24772069
N-(1-methylpiperidin-4-yl)-4-[[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]methyl]benzamide
CID 145967934
N-cyclohexyl-4-[[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]methyl]benzamide
CID 145969234
N-cyclopentyl-4-[[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]methyl]benzamide
CID 145970874
1-(2-cyanoethyl)-N,N-diethyl-3-naphthalen-2-ylpyrazole-4-carboxamide
CID 6483961
2-Methyl-4-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118022266
Naphthalen-1-yl(pyrazol-1-yl)methanone
CID 771201
{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}(1-naphthyl)methanone
CID 16192026
(4-((1H-pyrazol-1-yl)methyl)piperidin-1-yl)(2-(trifluoromethyl)phenyl)methanone
CID 52906696

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-ethyl-8-[2-(1-methylpyrazol-4-yl)ethynyl]isoquinolin-1-one?
The IUPAC name of 2-cyclohexyl-3-ethyl-8-[2-(1-methylpyrazol-4-yl)ethynyl]isoquinolin-1-one (CID 144824874) is 2-cyclohexyl-3-ethyl-8-[2-(1-methylpyrazol-4-yl)ethynyl]isoquinolin-1-one.
What is the SMILES notation for 2-cyclohexyl-3-ethyl-8-[2-(1-methylpyrazol-4-yl)ethynyl]isoquinolin-1-one?
The canonical SMILES for 2-cyclohexyl-3-ethyl-8-[2-(1-methylpyrazol-4-yl)ethynyl]isoquinolin-1-one is CCc1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-3-ethyl-8-[2-(1-methylpyrazol-4-yl)ethynyl]isoquinolin-1-one?
The InChIKey is OPNXPNZYKXLDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O/c1-3-20-14-19-9-7-8-18(13-12-17-15-24-25(2)16-17)22(19)23(27)26(20)21-10-5-4-6-11-21/h7-9,14-16,21H,3-6,10-11H2,1-2H3.
What are the key properties of 2-cyclohexyl-3-ethyl-8-[2-(1-methylpyrazol-4-yl)ethynyl]isoquinolin-1-one?
2-cyclohexyl-3-ethyl-8-[2-(1-methylpyrazol-4-yl)ethynyl]isoquinolin-1-one has a molecular weight of 359.47 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-ethyl-8-[2-(1-methylpyrazol-4-yl)ethynyl]isoquinolin-1-one is sourced from PubChem (CID 144824874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).