(4E)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione

C23H20ClN3O3 — CID 52880111

IUPAC(4E)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
SMILESCOc1ccc(CN2C(=O)/C(=C/c3cnn(CCCl)c3)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H20ClN3O3/c1-30-18-8-6-16(7-9-18)15-27-22(28)20-5-3-2-4-19(20)21(23(27)29)12-17-13-25-26(14-17)11-10-24/h2-9,12-14H,10-11,15H2,1H3/b21-12+
InChIKeyKZYIJKJNDICBSF-CIAFOILYSA-N
MW421.88 g/mol
LogP3.85
Rot. Bonds6

About (4E)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione

(4E)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione (PubChem CID 52880111) has the molecular formula C23H20ClN3O3 and a molecular weight of 421.88 g/mol. Its IUPAC name is (4E)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4E)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
PubChem CID52880111
Molecular FormulaC23H20ClN3O3
Molecular Weight421.88 g/mol
Exact Mass421.12
IUPAC Name(4E)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
SMILESCOc1ccc(CN2C(=O)/C(=C/c3cnn(CCCl)c3)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H20ClN3O3/c1-30-18-8-6-16(7-9-18)15-27-22(28)20-5-3-2-4-19(20)21(23(27)29)12-17-13-25-26(14-17)11-10-24/h2-9,12-14H,10-11,15H2,1H3/b21-12+
InChIKeyKZYIJKJNDICBSF-CIAFOILYSA-N
XLogP3.85
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 34427262
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
(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 2457319
4-(furan-2-ylmethylidene)-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 8005958
2-[(4-methoxyphenyl)methyl]-4-[(3-nitro-4-propan-2-ylphenyl)methylidene]isoquinoline-1,3-dione
CID 4969251
(3E)-3-[(4-chlorophenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoindol-1-one
CID 71479587
3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7504667
2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione
CID 134941621
(4E)-4-[(2,4-dipropoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 2450991
(4Z)-2-[(4-methoxyphenyl)methyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione
CID 2425327
(3Z)-1-ethyl-3-[(4-methoxyphenyl)methylidene]indol-2-one
CID 58795351

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione?
The IUPAC name of (4E)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione (CID 52880111) is (4E)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione.
What is the SMILES notation for (4E)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione?
The canonical SMILES for (4E)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione is COc1ccc(CN2C(=O)/C(=C/c3cnn(CCCl)c3)c3ccccc3C2=O)cc1.
What is the InChIKey of (4E)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione?
The InChIKey is KZYIJKJNDICBSF-CIAFOILYSA-N. The full InChI is InChI=1S/C23H20ClN3O3/c1-30-18-8-6-16(7-9-18)15-27-22(28)20-5-3-2-4-19(20)21(23(27)29)12-17-13-25-26(14-17)11-10-24/h2-9,12-14H,10-11,15H2,1H3/b21-12+.
What are the key properties of (4E)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione?
(4E)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione has a molecular weight of 421.88 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione is sourced from PubChem (CID 52880111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).