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

C29H27N3O2 — CID 118377385

IUPAC2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3H-isoindol-1-one
SMILESCn1cc(-c2ccc(CN3Cc4cccc(OC5CCCc6ccccc65)c4C3=O)cc2)cn1
InChIInChI=1S/C29H27N3O2/c1-31-18-24(16-30-31)21-14-12-20(13-15-21)17-32-19-23-8-5-11-27(28(23)29(32)33)34-26-10-4-7-22-6-2-3-9-25(22)26/h2-3,5-6,8-9,11-16,18,26H,4,7,10,17,19H2,1H3
InChIKeyKJNYYNHOEAXOLS-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.70
Rot. Bonds5

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

2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3H-isoindol-1-one (PubChem CID 118377385) has the molecular formula C29H27N3O2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3H-isoindol-1-one
PubChem CID118377385
Molecular FormulaC29H27N3O2
Molecular Weight449.55 g/mol
Exact Mass449.21
IUPAC Name2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3H-isoindol-1-one
SMILESCn1cc(-c2ccc(CN3Cc4cccc(OC5CCCc6ccccc65)c4C3=O)cc2)cn1
InChIInChI=1S/C29H27N3O2/c1-31-18-24(16-30-31)21-14-12-20(13-15-21)17-32-19-23-8-5-11-27(28(23)29(32)33)34-26-10-4-7-22-6-2-3-9-25(22)26/h2-3,5-6,8-9,11-16,18,26H,4,7,10,17,19H2,1H3
InChIKeyKJNYYNHOEAXOLS-UHFFFAOYSA-N
XLogP5.70
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-methoxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
CID 90166796
2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one
CID 90166945
2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(3-phenylmethoxypropoxy)-3H-isoindol-1-one
CID 118377450
7-hydroxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
CID 90167325
7-(1,1-difluoro-2-oxo-2-piperidin-1-ylethoxy)-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
CID 118377371
7-(2-methoxy-4-nitrophenoxy)-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
CID 118377159
7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[(4-pyridazin-4-ylphenyl)methyl]-3H-isoindol-1-one
CID 90167308
3-fluoro-2-[[2-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
CID 118376995
2-[(6-chloro-3-pyridinyl)methyl]-7-[(2S)-2-hydroxycyclohexyl]oxy-3H-isoindol-1-one
CID 131992735
7-(2-hydroxycyclohexyl)oxy-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3H-isoindol-1-one
CID 118377456
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-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one
CID 90166943

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3H-isoindol-1-one?
The IUPAC name of 2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3H-isoindol-1-one (CID 118377385) is 2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3H-isoindol-1-one.
What is the SMILES notation for 2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3H-isoindol-1-one?
The canonical SMILES for 2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3H-isoindol-1-one is Cn1cc(-c2ccc(CN3Cc4cccc(OC5CCCc6ccccc65)c4C3=O)cc2)cn1.
What is the InChIKey of 2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3H-isoindol-1-one?
The InChIKey is KJNYYNHOEAXOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O2/c1-31-18-24(16-30-31)21-14-12-20(13-15-21)17-32-19-23-8-5-11-27(28(23)29(32)33)34-26-10-4-7-22-6-2-3-9-25(22)26/h2-3,5-6,8-9,11-16,18,26H,4,7,10,17,19H2,1H3.
What are the key properties of 2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3H-isoindol-1-one?
2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3H-isoindol-1-one has a molecular weight of 449.55 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3H-isoindol-1-one is sourced from PubChem (CID 118377385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).