4-[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl]pyrazol-3-yl]-2-methylbenzonitrile

C22H18N4O2 — CID 70657327

IUPAC4-[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl]pyrazol-3-yl]-2-methylbenzonitrile
SMILESCc1cc(-c2ccn(C[C@H](C)N3C(=O)c4ccccc4C3=O)n2)ccc1C#N
InChIInChI=1S/C22H18N4O2/c1-14-11-16(7-8-17(14)12-23)20-9-10-25(24-20)13-15(2)26-21(27)18-5-3-4-6-19(18)22(26)28/h3-11,15H,13H2,1-2H3/t15-/m0/s1
InChIKeyJHKGAWSATYVRII-HNNXBMFYSA-N
MW370.41 g/mol
LogP3.41
Rot. Bonds4

About 4-[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl]pyrazol-3-yl]-2-methylbenzonitrile

4-[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl]pyrazol-3-yl]-2-methylbenzonitrile (PubChem CID 70657327) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 4-[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl]pyrazol-3-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl]pyrazol-3-yl]-2-methylbenzonitrile
PubChem CID70657327
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name4-[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl]pyrazol-3-yl]-2-methylbenzonitrile
SMILESCc1cc(-c2ccn(C[C@H](C)N3C(=O)c4ccccc4C3=O)n2)ccc1C#N
InChIInChI=1S/C22H18N4O2/c1-14-11-16(7-8-17(14)12-23)20-9-10-25(24-20)13-15(2)26-21(27)18-5-3-4-6-19(18)22(26)28/h3-11,15H,13H2,1-2H3/t15-/m0/s1
InChIKeyJHKGAWSATYVRII-HNNXBMFYSA-N
XLogP3.41
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl]pyrazol-3-yl]-2-methylbenzonitrile?
The IUPAC name of 4-[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl]pyrazol-3-yl]-2-methylbenzonitrile (CID 70657327) is 4-[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl]pyrazol-3-yl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl]pyrazol-3-yl]-2-methylbenzonitrile?
The canonical SMILES for 4-[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl]pyrazol-3-yl]-2-methylbenzonitrile is Cc1cc(-c2ccn(C[C@H](C)N3C(=O)c4ccccc4C3=O)n2)ccc1C#N.
What is the InChIKey of 4-[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl]pyrazol-3-yl]-2-methylbenzonitrile?
The InChIKey is JHKGAWSATYVRII-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H18N4O2/c1-14-11-16(7-8-17(14)12-23)20-9-10-25(24-20)13-15(2)26-21(27)18-5-3-4-6-19(18)22(26)28/h3-11,15H,13H2,1-2H3/t15-/m0/s1.
What are the key properties of 4-[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl]pyrazol-3-yl]-2-methylbenzonitrile?
4-[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl]pyrazol-3-yl]-2-methylbenzonitrile has a molecular weight of 370.41 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl]pyrazol-3-yl]-2-methylbenzonitrile is sourced from PubChem (CID 70657327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).