6-[1-(oxan-2-yl)pyrazol-4-yl]-2-[(3-prop-2-ynoxyphenyl)methyl]-3H-isoindol-1-one

C26H25N3O3 — CID 162696503

IUPAC6-[1-(oxan-2-yl)pyrazol-4-yl]-2-[(3-prop-2-ynoxyphenyl)methyl]-3H-isoindol-1-one
SMILESC#CCOc1cccc(CN2Cc3ccc(-c4cnn(C5CCCCO5)c4)cc3C2=O)c1
InChIInChI=1S/C26H25N3O3/c1-2-11-31-23-7-5-6-19(13-23)16-28-17-21-10-9-20(14-24(21)26(28)30)22-15-27-29(18-22)25-8-3-4-12-32-25/h1,5-7,9-10,13-15,18,25H,3-4,8,11-12,16-17H2
InChIKeyPHIJNFJPPFMWPG-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.42
Rot. Bonds6

About 6-[1-(oxan-2-yl)pyrazol-4-yl]-2-[(3-prop-2-ynoxyphenyl)methyl]-3H-isoindol-1-one

6-[1-(oxan-2-yl)pyrazol-4-yl]-2-[(3-prop-2-ynoxyphenyl)methyl]-3H-isoindol-1-one (PubChem CID 162696503) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 6-[1-(oxan-2-yl)pyrazol-4-yl]-2-[(3-prop-2-ynoxyphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[1-(oxan-2-yl)pyrazol-4-yl]-2-[(3-prop-2-ynoxyphenyl)methyl]-3H-isoindol-1-one
PubChem CID162696503
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name6-[1-(oxan-2-yl)pyrazol-4-yl]-2-[(3-prop-2-ynoxyphenyl)methyl]-3H-isoindol-1-one
SMILESC#CCOc1cccc(CN2Cc3ccc(-c4cnn(C5CCCCO5)c4)cc3C2=O)c1
InChIInChI=1S/C26H25N3O3/c1-2-11-31-23-7-5-6-19(13-23)16-28-17-21-10-9-20(14-24(21)26(28)30)22-15-27-29(18-22)25-8-3-4-12-32-25/h1,5-7,9-10,13-15,18,25H,3-4,8,11-12,16-17H2
InChIKeyPHIJNFJPPFMWPG-UHFFFAOYSA-N
XLogP4.42
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxyphenyl)-2-[5-[1-(oxan-2-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetonitrile
CID 162696548
2-[2-(dimethylamino)-1-(3-methoxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]-3H-isoindol-1-one
CID 162696576
4-[1-(oxan-2-yl)pyrazol-4-yl]phthalaldehyde
CID 162696460
4-ethyl-3-(3-methoxyphenyl)-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1,4-diazepan-2-one
CID 175035179
2-[[1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one
CID 169094842
5-[1-(oxan-2-yl)pyrazol-4-yl]pyridin-2-amine
CID 171770243
2-[(3-methoxyphenyl)methyl]-6-(2-trimethylsilylethynyl)-3H-isoindol-1-one
CID 162696519
2-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]benzaldehyde
CID 176914480
3-[1-(oxan-2-yl)pyrazol-4-yl]pyridine-2-carboxamide
CID 142796783
4-[2,5-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(oxan-2-yl)pyrazole
CID 140928225
N-fluoro-2-methoxy-4-[1-(oxan-2-yl)pyrazol-4-yl]aniline
CID 156756104
5-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]pyrimidine
CID 126433846

Frequently Asked Questions

What is the IUPAC name of 6-[1-(oxan-2-yl)pyrazol-4-yl]-2-[(3-prop-2-ynoxyphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 6-[1-(oxan-2-yl)pyrazol-4-yl]-2-[(3-prop-2-ynoxyphenyl)methyl]-3H-isoindol-1-one (CID 162696503) is 6-[1-(oxan-2-yl)pyrazol-4-yl]-2-[(3-prop-2-ynoxyphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-[1-(oxan-2-yl)pyrazol-4-yl]-2-[(3-prop-2-ynoxyphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 6-[1-(oxan-2-yl)pyrazol-4-yl]-2-[(3-prop-2-ynoxyphenyl)methyl]-3H-isoindol-1-one is C#CCOc1cccc(CN2Cc3ccc(-c4cnn(C5CCCCO5)c4)cc3C2=O)c1.
What is the InChIKey of 6-[1-(oxan-2-yl)pyrazol-4-yl]-2-[(3-prop-2-ynoxyphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is PHIJNFJPPFMWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-2-11-31-23-7-5-6-19(13-23)16-28-17-21-10-9-20(14-24(21)26(28)30)22-15-27-29(18-22)25-8-3-4-12-32-25/h1,5-7,9-10,13-15,18,25H,3-4,8,11-12,16-17H2.
What are the key properties of 6-[1-(oxan-2-yl)pyrazol-4-yl]-2-[(3-prop-2-ynoxyphenyl)methyl]-3H-isoindol-1-one?
6-[1-(oxan-2-yl)pyrazol-4-yl]-2-[(3-prop-2-ynoxyphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 427.50 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(oxan-2-yl)pyrazol-4-yl]-2-[(3-prop-2-ynoxyphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 162696503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).