2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(3-phenylmethoxypropoxy)-3H-isoindol-1-one

C29H29N3O3 — CID 118377450

IUPAC2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(3-phenylmethoxypropoxy)-3H-isoindol-1-one
SMILESCn1cc(-c2ccc(CN3Cc4cccc(OCCCOCc5ccccc5)c4C3=O)cc2)cn1
InChIInChI=1S/C29H29N3O3/c1-31-19-26(17-30-31)24-13-11-22(12-14-24)18-32-20-25-9-5-10-27(28(25)29(32)33)35-16-6-15-34-21-23-7-3-2-4-8-23/h2-5,7-14,17,19H,6,15-16,18,20-21H2,1H3
InChIKeyFYFYRZMPXSEHBQ-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.23
Rot. Bonds10

About 2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(3-phenylmethoxypropoxy)-3H-isoindol-1-one

2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(3-phenylmethoxypropoxy)-3H-isoindol-1-one (PubChem CID 118377450) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(3-phenylmethoxypropoxy)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(3-phenylmethoxypropoxy)-3H-isoindol-1-one
PubChem CID118377450
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(3-phenylmethoxypropoxy)-3H-isoindol-1-one
SMILESCn1cc(-c2ccc(CN3Cc4cccc(OCCCOCc5ccccc5)c4C3=O)cc2)cn1
InChIInChI=1S/C29H29N3O3/c1-31-19-26(17-30-31)24-13-11-22(12-14-24)18-32-20-25-9-5-10-27(28(25)29(32)33)35-16-6-15-34-21-23-7-3-2-4-8-23/h2-5,7-14,17,19H,6,15-16,18,20-21H2,1H3
InChIKeyFYFYRZMPXSEHBQ-UHFFFAOYSA-N
XLogP5.23
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one
CID 90166945
7-methoxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
CID 90166796
7-hydroxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
CID 90167325
2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3H-isoindol-1-one
CID 118377385
7-(2-methoxy-4-nitrophenoxy)-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
CID 118377159
7-(1,1-difluoro-2-oxo-2-piperidin-1-ylethoxy)-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
CID 118377371
3-fluoro-2-[[2-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
CID 118376995
4-fluoro-3-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile
CID 90166999
7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[(4-pyridazin-4-ylphenyl)methyl]-3H-isoindol-1-one
CID 90167308
2-[(4-bromophenyl)methyl]-7-[tert-butyl(dimethyl)silyl]oxy-3H-isoindol-1-one
CID 90167047
1-methyl-4-(4-phenylphenyl)pyrazole
CID 135064285
7-(2-hydroxycyclohexyl)oxy-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3H-isoindol-1-one
CID 118377456

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(3-phenylmethoxypropoxy)-3H-isoindol-1-one?
The IUPAC name of 2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(3-phenylmethoxypropoxy)-3H-isoindol-1-one (CID 118377450) is 2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(3-phenylmethoxypropoxy)-3H-isoindol-1-one.
What is the SMILES notation for 2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(3-phenylmethoxypropoxy)-3H-isoindol-1-one?
The canonical SMILES for 2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(3-phenylmethoxypropoxy)-3H-isoindol-1-one is Cn1cc(-c2ccc(CN3Cc4cccc(OCCCOCc5ccccc5)c4C3=O)cc2)cn1.
What is the InChIKey of 2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(3-phenylmethoxypropoxy)-3H-isoindol-1-one?
The InChIKey is FYFYRZMPXSEHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-31-19-26(17-30-31)24-13-11-22(12-14-24)18-32-20-25-9-5-10-27(28(25)29(32)33)35-16-6-15-34-21-23-7-3-2-4-8-23/h2-5,7-14,17,19H,6,15-16,18,20-21H2,1H3.
What are the key properties of 2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(3-phenylmethoxypropoxy)-3H-isoindol-1-one?
2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(3-phenylmethoxypropoxy)-3H-isoindol-1-one has a molecular weight of 467.57 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(3-phenylmethoxypropoxy)-3H-isoindol-1-one is sourced from PubChem (CID 118377450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).