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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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).