3-(2,5-dioxopyrrolidin-1-yl)-1-methylpyrazole-4-carbonitrile

C9H8N4O2 — CID 104593291

IUPAC3-(2,5-dioxopyrrolidin-1-yl)-1-methylpyrazole-4-carbonitrile
SMILESCn1cc(C#N)c(N2C(=O)CCC2=O)n1
InChIInChI=1S/C9H8N4O2/c1-12-5-6(4-10)9(11-12)13-7(14)2-3-8(13)15/h5H,2-3H2,1H3
InChIKeyPASOVLNTDAZJKM-UHFFFAOYSA-N
MW204.19 g/mol
LogP-0.05
Rot. Bonds1

About 3-(2,5-dioxopyrrolidin-1-yl)-1-methylpyrazole-4-carbonitrile

3-(2,5-dioxopyrrolidin-1-yl)-1-methylpyrazole-4-carbonitrile (PubChem CID 104593291) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-1-yl)-1-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-(2,5-dioxopyrrolidin-1-yl)-1-methylpyrazole-4-carbonitrile
PubChem CID104593291
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC Name3-(2,5-dioxopyrrolidin-1-yl)-1-methylpyrazole-4-carbonitrile
SMILESCn1cc(C#N)c(N2C(=O)CCC2=O)n1
InChIInChI=1S/C9H8N4O2/c1-12-5-6(4-10)9(11-12)13-7(14)2-3-8(13)15/h5H,2-3H2,1H3
InChIKeyPASOVLNTDAZJKM-UHFFFAOYSA-N
XLogP-0.05
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 5-0.05
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

3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-1-methylpyrazole-4-carbonitrile
CID 103500181
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1-methylpyrazole-4-carbonitrile
CID 104593310
3-(2,5-dihydropyrrol-1-yl)-1-methylpyrazole-4-carbonitrile
CID 104593302
1-methyl-3-(3-oxo-1,2-benzothiazol-2-yl)pyrazole-4-carbonitrile
CID 104593321
5-(2,6-dioxopiperidin-1-yl)-1-methylpyrazole-4-carbonitrile
CID 79504435
3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole-4-carbonitrile
CID 24993127
3-(diethylamino)-1-methylpyrazole-4-carbonitrile
CID 104593349
N-(4-cyano-1-methylpyrazol-3-yl)cyclopentanecarboxamide
CID 112696251
3-[4-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carbonitrile
CID 168841681
3-(4-bromophenyl)-1-methylpyrazole-4-carbonitrile
CID 39096288
3-(2-hydroxyphenyl)-1-methylpyrazole-4-carbonitrile
CID 135858163
N-(4-cyano-1-methylpyrazol-3-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 113430347

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-1-methylpyrazole-4-carbonitrile?
The IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-1-methylpyrazole-4-carbonitrile (CID 104593291) is 3-(2,5-dioxopyrrolidin-1-yl)-1-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-(2,5-dioxopyrrolidin-1-yl)-1-methylpyrazole-4-carbonitrile?
The canonical SMILES for 3-(2,5-dioxopyrrolidin-1-yl)-1-methylpyrazole-4-carbonitrile is Cn1cc(C#N)c(N2C(=O)CCC2=O)n1.
What is the InChIKey of 3-(2,5-dioxopyrrolidin-1-yl)-1-methylpyrazole-4-carbonitrile?
The InChIKey is PASOVLNTDAZJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2/c1-12-5-6(4-10)9(11-12)13-7(14)2-3-8(13)15/h5H,2-3H2,1H3.
What are the key properties of 3-(2,5-dioxopyrrolidin-1-yl)-1-methylpyrazole-4-carbonitrile?
3-(2,5-dioxopyrrolidin-1-yl)-1-methylpyrazole-4-carbonitrile has a molecular weight of 204.19 g/mol, XLogP of -0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrolidin-1-yl)-1-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 104593291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).