2-[(4Z)-4-[[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid

C29H23N3O5 — CID 17429834

IUPAC2-[(4Z)-4-[[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
SMILESCOc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C1\C(=O)N(CC(=O)O)C(=O)c2ccccc21
InChIInChI=1S/C29H23N3O5/c1-37-25-14-8-7-13-23(25)27-20(17-31(30-27)16-19-9-3-2-4-10-19)15-24-21-11-5-6-12-22(21)28(35)32(29(24)36)18-26(33)34/h2-15,17H,16,18H2,1H3,(H,33,34)/b24-15-
InChIKeySQQYBUUOYGUOIC-IWIPYMOSSA-N
MW493.52 g/mol
LogP4.21
Rot. Bonds7

About 2-[(4Z)-4-[[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid

2-[(4Z)-4-[[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid (PubChem CID 17429834) has the molecular formula C29H23N3O5 and a molecular weight of 493.52 g/mol. Its IUPAC name is 2-[(4Z)-4-[[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(4Z)-4-[[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
PubChem CID17429834
Molecular FormulaC29H23N3O5
Molecular Weight493.52 g/mol
Exact Mass493.16
IUPAC Name2-[(4Z)-4-[[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
SMILESCOc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C1\C(=O)N(CC(=O)O)C(=O)c2ccccc21
InChIInChI=1S/C29H23N3O5/c1-37-25-14-8-7-13-23(25)27-20(17-31(30-27)16-19-9-3-2-4-10-19)15-24-21-11-5-6-12-22(21)28(35)32(29(24)36)18-26(33)34/h2-15,17H,16,18H2,1H3,(H,33,34)/b24-15-
InChIKeySQQYBUUOYGUOIC-IWIPYMOSSA-N
XLogP4.21
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoate
CID 2526128
2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367732
(E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-N-(2-methylbutan-2-yl)prop-2-enamide
CID 43021260
2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367660
2-[(4Z)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9368093
[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(2-methoxyphenyl)pyrazole-4-carboxylate
CID 39964471
2-[(4Z)-4-[(3-ethoxy-2-propoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9368016
(4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 34427262
1-ethyl-3-(2-methoxyphenyl)pyrazole-4-carboxylic acid
CID 20848740
1-benzyl-N-cyclohexyl-3-(2-methoxyphenyl)pyrazole-4-carboxamide
CID 9041373
2-[(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367900
2-[(4Z)-1,3-dioxo-4-[(4-phenylphenyl)methylidene]isoquinolin-2-yl]acetic acid
CID 9367828

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-[[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[(4Z)-4-[[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid (CID 17429834) is 2-[(4Z)-4-[[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[(4Z)-4-[[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[(4Z)-4-[[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid is COc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C1\C(=O)N(CC(=O)O)C(=O)c2ccccc21.
What is the InChIKey of 2-[(4Z)-4-[[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid?
The InChIKey is SQQYBUUOYGUOIC-IWIPYMOSSA-N. The full InChI is InChI=1S/C29H23N3O5/c1-37-25-14-8-7-13-23(25)27-20(17-31(30-27)16-19-9-3-2-4-10-19)15-24-21-11-5-6-12-22(21)28(35)32(29(24)36)18-26(33)34/h2-15,17H,16,18H2,1H3,(H,33,34)/b24-15-.
What are the key properties of 2-[(4Z)-4-[[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid?
2-[(4Z)-4-[[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid has a molecular weight of 493.52 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-[[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid is sourced from PubChem (CID 17429834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).