1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid

C21H16N8O4 — CID 58196389

IUPAC1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(-n4cnc5cc(C(=O)O)ccc54)nc23)C(=O)N1
InChIInChI=1S/C21H16N8O4/c30-16-7-11(18(31)25-16)5-12-8-23-29-17(12)26-20(27-21(29)24-13-2-3-13)28-9-22-14-6-10(19(32)33)1-4-15(14)28/h1,4-6,8-9,13H,2-3,7H2,(H,32,33)(H,24,26,27)(H,25,30,31)/b11-5+
InChIKeyDNGOIXQKDBLGOS-VZUCSPMQSA-N
MW444.41 g/mol
LogP1.17
Rot. Bonds5

About 1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid

1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid (PubChem CID 58196389) has the molecular formula C21H16N8O4 and a molecular weight of 444.41 g/mol. Its IUPAC name is 1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid
PubChem CID58196389
Molecular FormulaC21H16N8O4
Molecular Weight444.41 g/mol
Exact Mass444.13
IUPAC Name1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(-n4cnc5cc(C(=O)O)ccc54)nc23)C(=O)N1
InChIInChI=1S/C21H16N8O4/c30-16-7-11(18(31)25-16)5-12-8-23-29-17(12)26-20(27-21(29)24-13-2-3-13)28-9-22-14-6-10(19(32)33)1-4-15(14)28/h1,4-6,8-9,13H,2-3,7H2,(H,32,33)(H,24,26,27)(H,25,30,31)/b11-5+
InChIKeyDNGOIXQKDBLGOS-VZUCSPMQSA-N
XLogP1.17
TPSA156.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid (CID 58196389) is 1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(-n4cnc5cc(C(=O)O)ccc54)nc23)C(=O)N1.
What is the InChIKey of 1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid?
The InChIKey is DNGOIXQKDBLGOS-VZUCSPMQSA-N. The full InChI is InChI=1S/C21H16N8O4/c30-16-7-11(18(31)25-16)5-12-8-23-29-17(12)26-20(27-21(29)24-13-2-3-13)28-9-22-14-6-10(19(32)33)1-4-15(14)28/h1,4-6,8-9,13H,2-3,7H2,(H,32,33)(H,24,26,27)(H,25,30,31)/b11-5+.
What are the key properties of 1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid?
1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid has a molecular weight of 444.41 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 58196389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).