8-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one

C25H21N3O — CID 167067236

IUPAC8-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one
SMILESCCc1cc2cccc(C#Cc3cnn(C4CC4)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H21N3O/c1-2-21-15-20-8-6-7-19(12-11-18-16-26-27(17-18)22-13-14-22)24(20)25(29)28(21)23-9-4-3-5-10-23/h3-10,15-17,22H,2,13-14H2,1H3
InChIKeyVFOHJWPBMVQUAM-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.48
Rot. Bonds3

About 8-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one

8-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one (PubChem CID 167067236) has the molecular formula C25H21N3O and a molecular weight of 379.46 g/mol. Its IUPAC name is 8-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name8-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one
PubChem CID167067236
Molecular FormulaC25H21N3O
Molecular Weight379.46 g/mol
Exact Mass379.17
IUPAC Name8-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one
SMILESCCc1cc2cccc(C#Cc3cnn(C4CC4)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H21N3O/c1-2-21-15-20-8-6-7-19(12-11-18-16-26-27(17-18)22-13-14-22)24(20)25(29)28(21)23-9-4-3-5-10-23/h3-10,15-17,22H,2,13-14H2,1H3
InChIKeyVFOHJWPBMVQUAM-UHFFFAOYSA-N
XLogP4.48
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.48
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

3-ethyl-8-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]ethynyl]-2-phenylisoquinolin-1-one
CID 144927091
2-cyclohexyl-3-ethyl-8-[2-(1-methylpyrazol-4-yl)ethynyl]isoquinolin-1-one
CID 144824874
3-ethyl-8-[2-(6-methyl-3-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one
CID 144824660
8-but-1-ynyl-3-ethyl-2-phenylisoquinolin-1-one
CID 144824176
3-ethyl-8-[2-(2-methyl-3-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one
CID 144824494
8-(3,3-dimethylbut-1-ynyl)-3-ethyl-2-phenylisoquinolin-1-one
CID 144824598
3-ethyl-2-phenyl-8-(2-pyridin-2-ylethynyl)isoquinolin-1-one
CID 144824555
3-[(1S)-1-aminoethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one
CID 126716265
3-ethyl-8-[2-(2-methoxy-4-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one
CID 144824443
7-aminoimidazo[1,2-c]pyrimidine-8-carboxamide;3-ethyl-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one
CID 144927130
N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-5-oxooxolane-2-carboxamide
CID 144825011
N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-3-oxocyclopentane-1-carboxamide
CID 144824512

Frequently Asked Questions

What is the IUPAC name of 8-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one?
The IUPAC name of 8-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one (CID 167067236) is 8-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one.
What is the SMILES notation for 8-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one?
The canonical SMILES for 8-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one is CCc1cc2cccc(C#Cc3cnn(C4CC4)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 8-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one?
The InChIKey is VFOHJWPBMVQUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O/c1-2-21-15-20-8-6-7-19(12-11-18-16-26-27(17-18)22-13-14-22)24(20)25(29)28(21)23-9-4-3-5-10-23/h3-10,15-17,22H,2,13-14H2,1H3.
What are the key properties of 8-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one?
8-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one has a molecular weight of 379.46 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one is sourced from PubChem (CID 167067236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).