2-(1,3-dimethylpyrazol-4-yl)-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;formic acid

C21H24N6O4 — CID 171707917

IUPAC2-(1,3-dimethylpyrazol-4-yl)-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;formic acid
SMILESCc1nn(C)cc1-c1nc2cc3c(cc2[nH]1)C(=O)N(C1CCN(C)CC1)C3=O.O=CO
InChIInChI=1S/C20H22N6O2.CH2O2/c1-11-15(10-25(3)23-11)18-21-16-8-13-14(9-17(16)22-18)20(28)26(19(13)27)12-4-6-24(2)7-5-12;2-1-3/h8-10,12H,4-7H2,1-3H3,(H,21,22);1H,(H,2,3)
InChIKeyMLQKXLKLCKCNHV-UHFFFAOYSA-N
MW424.46 g/mol
LogP1.66
Rot. Bonds2

About 2-(1,3-dimethylpyrazol-4-yl)-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;formic acid

2-(1,3-dimethylpyrazol-4-yl)-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;formic acid (PubChem CID 171707917) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-(1,3-dimethylpyrazol-4-yl)-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;formic acid.

Molecular Properties

Compound Name2-(1,3-dimethylpyrazol-4-yl)-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;formic acid
PubChem CID171707917
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Name2-(1,3-dimethylpyrazol-4-yl)-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;formic acid
SMILESCc1nn(C)cc1-c1nc2cc3c(cc2[nH]1)C(=O)N(C1CCN(C)CC1)C3=O.O=CO
InChIInChI=1S/C20H22N6O2.CH2O2/c1-11-15(10-25(3)23-11)18-21-16-8-13-14(9-17(16)22-18)20(28)26(19(13)27)12-4-6-24(2)7-5-12;2-1-3/h8-10,12H,4-7H2,1-3H3,(H,21,22);1H,(H,2,3)
InChIKeyMLQKXLKLCKCNHV-UHFFFAOYSA-N
XLogP1.66
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylpyrazol-4-yl)-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;formic acid?
The IUPAC name of 2-(1,3-dimethylpyrazol-4-yl)-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;formic acid (CID 171707917) is 2-(1,3-dimethylpyrazol-4-yl)-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;formic acid.
What is the SMILES notation for 2-(1,3-dimethylpyrazol-4-yl)-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;formic acid?
The canonical SMILES for 2-(1,3-dimethylpyrazol-4-yl)-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;formic acid is Cc1nn(C)cc1-c1nc2cc3c(cc2[nH]1)C(=O)N(C1CCN(C)CC1)C3=O.O=CO.
What is the InChIKey of 2-(1,3-dimethylpyrazol-4-yl)-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;formic acid?
The InChIKey is MLQKXLKLCKCNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2.CH2O2/c1-11-15(10-25(3)23-11)18-21-16-8-13-14(9-17(16)22-18)20(28)26(19(13)27)12-4-6-24(2)7-5-12;2-1-3/h8-10,12H,4-7H2,1-3H3,(H,21,22);1H,(H,2,3).
What are the key properties of 2-(1,3-dimethylpyrazol-4-yl)-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;formic acid?
2-(1,3-dimethylpyrazol-4-yl)-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;formic acid has a molecular weight of 424.46 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylpyrazol-4-yl)-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;formic acid is sourced from PubChem (CID 171707917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).