4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-(furan-2-ylmethyl)-3-hydroxyisoquinolin-1-one

C26H22N4O4 — CID 2998649

IUPAC4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-(furan-2-ylmethyl)-3-hydroxyisoquinolin-1-one
SMILESCc1c(/N=C/c2c(O)n(Cc3ccco3)c(=O)c3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H22N4O4/c1-17-23(26(33)30(28(17)2)18-9-4-3-5-10-18)27-15-22-20-12-6-7-13-21(20)24(31)29(25(22)32)16-19-11-8-14-34-19/h3-15,32H,16H2,1-2H3/b27-15+
InChIKeyIVCWCDABWPHEPS-JFLMPSFJSA-N
MW454.49 g/mol
LogP3.90
Rot. Bonds5

About 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-(furan-2-ylmethyl)-3-hydroxyisoquinolin-1-one

4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-(furan-2-ylmethyl)-3-hydroxyisoquinolin-1-one (PubChem CID 2998649) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-(furan-2-ylmethyl)-3-hydroxyisoquinolin-1-one.

Molecular Properties

Compound Name4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-(furan-2-ylmethyl)-3-hydroxyisoquinolin-1-one
PubChem CID2998649
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Name4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-(furan-2-ylmethyl)-3-hydroxyisoquinolin-1-one
SMILESCc1c(/N=C/c2c(O)n(Cc3ccco3)c(=O)c3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H22N4O4/c1-17-23(26(33)30(28(17)2)18-9-4-3-5-10-18)27-15-22-20-12-6-7-13-21(20)24(31)29(25(22)32)16-19-11-8-14-34-19/h3-15,32H,16H2,1-2H3/b27-15+
InChIKeyIVCWCDABWPHEPS-JFLMPSFJSA-N
XLogP3.90
TPSA94.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-(furan-2-ylmethyl)-3-hydroxyisoquinolin-1-one?
The IUPAC name of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-(furan-2-ylmethyl)-3-hydroxyisoquinolin-1-one (CID 2998649) is 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-(furan-2-ylmethyl)-3-hydroxyisoquinolin-1-one.
What is the SMILES notation for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-(furan-2-ylmethyl)-3-hydroxyisoquinolin-1-one?
The canonical SMILES for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-(furan-2-ylmethyl)-3-hydroxyisoquinolin-1-one is Cc1c(/N=C/c2c(O)n(Cc3ccco3)c(=O)c3ccccc23)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-(furan-2-ylmethyl)-3-hydroxyisoquinolin-1-one?
The InChIKey is IVCWCDABWPHEPS-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H22N4O4/c1-17-23(26(33)30(28(17)2)18-9-4-3-5-10-18)27-15-22-20-12-6-7-13-21(20)24(31)29(25(22)32)16-19-11-8-14-34-19/h3-15,32H,16H2,1-2H3/b27-15+.
What are the key properties of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-(furan-2-ylmethyl)-3-hydroxyisoquinolin-1-one?
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-(furan-2-ylmethyl)-3-hydroxyisoquinolin-1-one has a molecular weight of 454.49 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-(furan-2-ylmethyl)-3-hydroxyisoquinolin-1-one is sourced from PubChem (CID 2998649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).