2-(3-methoxyphenyl)-2-[5-[1-(oxan-2-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetonitrile

C25H24N4O3 — CID 162696548

IUPAC2-(3-methoxyphenyl)-2-[5-[1-(oxan-2-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetonitrile
SMILESCOc1cccc(C(C#N)N2Cc3ccc(-c4cnn(C5CCCCO5)c4)cc3C2=O)c1
InChIInChI=1S/C25H24N4O3/c1-31-21-6-4-5-18(11-21)23(13-26)28-15-19-9-8-17(12-22(19)25(28)30)20-14-27-29(16-20)24-7-2-3-10-32-24/h4-6,8-9,11-12,14,16,23-24H,2-3,7,10,15H2,1H3
InChIKeyDSEGQPAMGFSANX-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.48
Rot. Bonds5

About 2-(3-methoxyphenyl)-2-[5-[1-(oxan-2-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetonitrile

2-(3-methoxyphenyl)-2-[5-[1-(oxan-2-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetonitrile (PubChem CID 162696548) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-2-[5-[1-(oxan-2-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-2-[5-[1-(oxan-2-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetonitrile
PubChem CID162696548
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name2-(3-methoxyphenyl)-2-[5-[1-(oxan-2-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetonitrile
SMILESCOc1cccc(C(C#N)N2Cc3ccc(-c4cnn(C5CCCCO5)c4)cc3C2=O)c1
InChIInChI=1S/C25H24N4O3/c1-31-21-6-4-5-18(11-21)23(13-26)28-15-19-9-8-17(12-22(19)25(28)30)20-14-27-29(16-20)24-7-2-3-10-32-24/h4-6,8-9,11-12,14,16,23-24H,2-3,7,10,15H2,1H3
InChIKeyDSEGQPAMGFSANX-UHFFFAOYSA-N
XLogP4.48
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(dimethylamino)-1-(3-methoxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]-3H-isoindol-1-one
CID 162696576
6-[1-(oxan-2-yl)pyrazol-4-yl]-2-[(3-prop-2-ynoxyphenyl)methyl]-3H-isoindol-1-one
CID 162696503
[1-(3-methoxyphenyl)-2-[4-[1-(oxan-2-yl)pyrazol-4-yl]anilino]-2-oxoethyl]carbamic acid
CID 158341783
4-ethyl-3-(3-methoxyphenyl)-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1,4-diazepan-2-one
CID 175035179
N-fluoro-2-methoxy-4-[1-(oxan-2-yl)pyrazol-4-yl]aniline
CID 156756104
4-[1-(oxan-2-yl)pyrazol-4-yl]phthalaldehyde
CID 162696460
3-[1-(3-hydroxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]quinazolin-4-one
CID 155594126
(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide
CID 129053322
2-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]benzaldehyde
CID 176914480
6-chloro-3-[1-(oxan-2-yl)pyrazol-4-yl]pyridine-2-carbonitrile
CID 165117179
2-[2-(3-methoxyphenyl)-4-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3-oxo-1,4-diazepan-1-yl]ethyl-methylcarbamic acid
CID 137425505
2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
CID 110349868

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-2-[5-[1-(oxan-2-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetonitrile?
The IUPAC name of 2-(3-methoxyphenyl)-2-[5-[1-(oxan-2-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetonitrile (CID 162696548) is 2-(3-methoxyphenyl)-2-[5-[1-(oxan-2-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetonitrile.
What is the SMILES notation for 2-(3-methoxyphenyl)-2-[5-[1-(oxan-2-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetonitrile?
The canonical SMILES for 2-(3-methoxyphenyl)-2-[5-[1-(oxan-2-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetonitrile is COc1cccc(C(C#N)N2Cc3ccc(-c4cnn(C5CCCCO5)c4)cc3C2=O)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-2-[5-[1-(oxan-2-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetonitrile?
The InChIKey is DSEGQPAMGFSANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-31-21-6-4-5-18(11-21)23(13-26)28-15-19-9-8-17(12-22(19)25(28)30)20-14-27-29(16-20)24-7-2-3-10-32-24/h4-6,8-9,11-12,14,16,23-24H,2-3,7,10,15H2,1H3.
What are the key properties of 2-(3-methoxyphenyl)-2-[5-[1-(oxan-2-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetonitrile?
2-(3-methoxyphenyl)-2-[5-[1-(oxan-2-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetonitrile has a molecular weight of 428.49 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-2-[5-[1-(oxan-2-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetonitrile is sourced from PubChem (CID 162696548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).