5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-1H-pyrazole-4-carbonitrile

C12H12N4O2 — CID 114392264

IUPAC5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-1H-pyrazole-4-carbonitrile
SMILESCC1CC2C(=O)N(c3[nH]ncc3C#N)C(=O)C2C1
InChIInChI=1S/C12H12N4O2/c1-6-2-8-9(3-6)12(18)16(11(8)17)10-7(4-13)5-14-15-10/h5-6,8-9H,2-3H2,1H3,(H,14,15)
InChIKeyMOTPUICXLASTLL-UHFFFAOYSA-N
MW244.25 g/mol
LogP0.82
Rot. Bonds1

About 5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-1H-pyrazole-4-carbonitrile

5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-1H-pyrazole-4-carbonitrile (PubChem CID 114392264) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-1H-pyrazole-4-carbonitrile
PubChem CID114392264
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-1H-pyrazole-4-carbonitrile
SMILESCC1CC2C(=O)N(c3[nH]ncc3C#N)C(=O)C2C1
InChIInChI=1S/C12H12N4O2/c1-6-2-8-9(3-6)12(18)16(11(8)17)10-7(4-13)5-14-15-10/h5-6,8-9H,2-3H2,1H3,(H,14,15)
InChIKeyMOTPUICXLASTLL-UHFFFAOYSA-N
XLogP0.82
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 50.82
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-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-1H-pyrazole-4-carbonitrile (CID 114392264) is 5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-1H-pyrazole-4-carbonitrile is CC1CC2C(=O)N(c3[nH]ncc3C#N)C(=O)C2C1.
What is the InChIKey of 5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-1H-pyrazole-4-carbonitrile?
The InChIKey is MOTPUICXLASTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-6-2-8-9(3-6)12(18)16(11(8)17)10-7(4-13)5-14-15-10/h5-6,8-9H,2-3H2,1H3,(H,14,15).
What are the key properties of 5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-1H-pyrazole-4-carbonitrile?
5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-1H-pyrazole-4-carbonitrile has a molecular weight of 244.25 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 114392264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).