2-[[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]methyl]benzonitrile

C17H16N4O2 — CID 98346259

IUPAC2-[[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]methyl]benzonitrile
SMILESCn1cc(C[C@H]2CC(=O)N(Cc3ccccc3C#N)C2=O)cn1
InChIInChI=1S/C17H16N4O2/c1-20-10-12(9-19-20)6-15-7-16(22)21(17(15)23)11-14-5-3-2-4-13(14)8-18/h2-5,9-10,15H,6-7,11H2,1H3/t15-/m0/s1
InChIKeyVUWOCFWVRBEZGW-HNNXBMFYSA-N
MW308.34 g/mol
LogP1.41
Rot. Bonds4

About 2-[[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]methyl]benzonitrile

2-[[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 98346259) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-[[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]methyl]benzonitrile
PubChem CID98346259
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name2-[[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]methyl]benzonitrile
SMILESCn1cc(C[C@H]2CC(=O)N(Cc3ccccc3C#N)C2=O)cn1
InChIInChI=1S/C17H16N4O2/c1-20-10-12(9-19-20)6-15-7-16(22)21(17(15)23)11-14-5-3-2-4-13(14)8-18/h2-5,9-10,15H,6-7,11H2,1H3/t15-/m0/s1
InChIKeyVUWOCFWVRBEZGW-HNNXBMFYSA-N
XLogP1.41
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 71984735
(3S)-1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 98346261
(3R)-1-[3-(2-methylphenyl)propyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 98342708
1-[(2-chloro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 71974186
3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-nitrophenyl)methyl]pyrrolidine-2,5-dione
CID 71984730
(3S)-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-nitrophenyl)methyl]pyrrolidine-2,5-dione
CID 98346250
1-(2-hydroxy-2-methylpropyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 71868824
(3R)-1-[(2R)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 95904200
(3R)-1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 98202152
N-(3-methylphenyl)-2-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]acetamide
CID 124607571
1-(3-chlorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 110457904
2-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydroinden-1-one
CID 62126753

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]methyl]benzonitrile (CID 98346259) is 2-[[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]methyl]benzonitrile is Cn1cc(C[C@H]2CC(=O)N(Cc3ccccc3C#N)C2=O)cn1.
What is the InChIKey of 2-[[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is VUWOCFWVRBEZGW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-20-10-12(9-19-20)6-15-7-16(22)21(17(15)23)11-14-5-3-2-4-13(14)8-18/h2-5,9-10,15H,6-7,11H2,1H3/t15-/m0/s1.
What are the key properties of 2-[[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]methyl]benzonitrile?
2-[[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 308.34 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 98346259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).