(4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione

C28H23N3O3 — CID 34427262

IUPAC(4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
SMILESCOc1ccc(CN2C(=O)/C(=C\c3cnn(Cc4ccccc4)c3)c3ccccc3C2=O)cc1
InChIInChI=1S/C28H23N3O3/c1-34-23-13-11-21(12-14-23)19-31-27(32)25-10-6-5-9-24(25)26(28(31)33)15-22-16-29-30(18-22)17-20-7-3-2-4-8-20/h2-16,18H,17,19H2,1H3/b26-15-
InChIKeyITFLHQPHYGRZCR-YSMPRRRNSA-N
MW449.51 g/mol
LogP4.66
Rot. Bonds6

About (4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione

(4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione (PubChem CID 34427262) has the molecular formula C28H23N3O3 and a molecular weight of 449.51 g/mol. Its IUPAC name is (4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
PubChem CID34427262
Molecular FormulaC28H23N3O3
Molecular Weight449.51 g/mol
Exact Mass449.17
IUPAC Name(4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
SMILESCOc1ccc(CN2C(=O)/C(=C\c3cnn(Cc4ccccc4)c3)c3ccccc3C2=O)cc1
InChIInChI=1S/C28H23N3O3/c1-34-23-13-11-21(12-14-23)19-31-27(32)25-10-6-5-9-24(25)26(28(31)33)15-22-16-29-30(18-22)17-20-7-3-2-4-8-20/h2-16,18H,17,19H2,1H3/b26-15-
InChIKeyITFLHQPHYGRZCR-YSMPRRRNSA-N
XLogP4.66
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 52880111
2-[(4-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methylidene]isoquinoline-1,3-dione
CID 3916497
N-[4-[(Z)-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoquinolin-4-ylidene]methyl]phenyl]acetamide
CID 2096308
4-(furan-2-ylmethylidene)-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 8005958
(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 2457319
2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione
CID 134941621
(3E)-3-[(4-chlorophenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoindol-1-one
CID 71479587
2-[(4-methoxyphenyl)methyl]-4-[(3-nitro-4-propan-2-ylphenyl)methylidene]isoquinoline-1,3-dione
CID 4969251
3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7504667
(4Z)-2-[(4-methoxyphenyl)methyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione
CID 2425327
(4E)-4-[(2,4-dipropoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 2450991
N-(1-benzylpyrazol-4-yl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzamide
CID 55981745

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione?
The IUPAC name of (4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione (CID 34427262) is (4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione.
What is the SMILES notation for (4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione?
The canonical SMILES for (4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione is COc1ccc(CN2C(=O)/C(=C\c3cnn(Cc4ccccc4)c3)c3ccccc3C2=O)cc1.
What is the InChIKey of (4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione?
The InChIKey is ITFLHQPHYGRZCR-YSMPRRRNSA-N. The full InChI is InChI=1S/C28H23N3O3/c1-34-23-13-11-21(12-14-23)19-31-27(32)25-10-6-5-9-24(25)26(28(31)33)15-22-16-29-30(18-22)17-20-7-3-2-4-8-20/h2-16,18H,17,19H2,1H3/b26-15-.
What are the key properties of (4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione?
(4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione has a molecular weight of 449.51 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione is sourced from PubChem (CID 34427262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).