5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carbonitrile

C10H8N4O2 — CID 79503209

IUPAC5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carbonitrile
SMILESCC1=C(C)C(=O)N(c2[nH]ncc2C#N)C1=O
InChIInChI=1S/C10H8N4O2/c1-5-6(2)10(16)14(9(5)15)8-7(3-11)4-12-13-8/h4H,1-2H3,(H,12,13)
InChIKeyXQNBLHKJYWEVGA-UHFFFAOYSA-N
MW216.20 g/mol
LogP0.49
Rot. Bonds1

About 5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carbonitrile

5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carbonitrile (PubChem CID 79503209) has the molecular formula C10H8N4O2 and a molecular weight of 216.20 g/mol. Its IUPAC name is 5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carbonitrile
PubChem CID79503209
Molecular FormulaC10H8N4O2
Molecular Weight216.20 g/mol
Exact Mass216.06
IUPAC Name5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carbonitrile
SMILESCC1=C(C)C(=O)N(c2[nH]ncc2C#N)C1=O
InChIInChI=1S/C10H8N4O2/c1-5-6(2)10(16)14(9(5)15)8-7(3-11)4-12-13-8/h4H,1-2H3,(H,12,13)
InChIKeyXQNBLHKJYWEVGA-UHFFFAOYSA-N
XLogP0.49
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile
CID 103500176
5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-1H-pyrazole-4-carbonitrile
CID 114392264
5-(5-acetyl-3-hydroxy-2-oxo-1-pyridinyl)-1H-pyrazole-4-carbonitrile
CID 12700902
5-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile
CID 168688855
5-(4-phenyltriazol-1-yl)-1H-pyrazole-4-carbonitrile
CID 170459298
1-(4-cyano-1H-pyrazol-5-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691504
5-ethyl-1H-pyrazole-4-carbonitrile
CID 82650960
5-(2-methoxyethylsulfamoylamino)-1H-pyrazole-4-carbonitrile
CID 114815166
N-(4-cyano-1H-pyrazol-5-yl)-4-methylthiophene-3-carboxamide
CID 79802018
2-(4-ethyl-1H-pyrazol-5-yl)isoindole-1,3-dione
CID 86693707
N-(4-cyano-1H-pyrazol-5-yl)-3-oxobutanamide
CID 110470623
5-(2,4-dimethylphenyl)-1H-pyrazole-4-carbonitrile
CID 39096346

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carbonitrile (CID 79503209) is 5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carbonitrile is CC1=C(C)C(=O)N(c2[nH]ncc2C#N)C1=O.
What is the InChIKey of 5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carbonitrile?
The InChIKey is XQNBLHKJYWEVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O2/c1-5-6(2)10(16)14(9(5)15)8-7(3-11)4-12-13-8/h4H,1-2H3,(H,12,13).
What are the key properties of 5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carbonitrile?
5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carbonitrile has a molecular weight of 216.20 g/mol, XLogP of 0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 79503209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).