methyl 5-(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate

C16H15N5O4 — CID 146105728

IUPACmethyl 5-(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate
SMILESCOC(=O)C1c2cn[nH]c2CN1C(=O)c1ccc2[nH]c(=O)n(C)c2c1
InChIInChI=1S/C16H15N5O4/c1-20-12-5-8(3-4-10(12)18-16(20)24)14(22)21-7-11-9(6-17-19-11)13(21)15(23)25-2/h3-6,13H,7H2,1-2H3,(H,17,19)(H,18,24)
InChIKeyNXOYXNYAPQBGMK-UHFFFAOYSA-N
MW341.33 g/mol
LogP0.46
Rot. Bonds2

About methyl 5-(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate

methyl 5-(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate (PubChem CID 146105728) has the molecular formula C16H15N5O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is methyl 5-(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate
PubChem CID146105728
Molecular FormulaC16H15N5O4
Molecular Weight341.33 g/mol
Exact Mass341.11
IUPAC Namemethyl 5-(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate
SMILESCOC(=O)C1c2cn[nH]c2CN1C(=O)c1ccc2[nH]c(=O)n(C)c2c1
InChIInChI=1S/C16H15N5O4/c1-20-12-5-8(3-4-10(12)18-16(20)24)14(22)21-7-11-9(6-17-19-11)13(21)15(23)25-2/h3-6,13H,7H2,1-2H3,(H,17,19)(H,18,24)
InChIKeyNXOYXNYAPQBGMK-UHFFFAOYSA-N
XLogP0.46
TPSA113.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate?
The IUPAC name of methyl 5-(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate (CID 146105728) is methyl 5-(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate is COC(=O)C1c2cn[nH]c2CN1C(=O)c1ccc2[nH]c(=O)n(C)c2c1.
What is the InChIKey of methyl 5-(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate?
The InChIKey is NXOYXNYAPQBGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4/c1-20-12-5-8(3-4-10(12)18-16(20)24)14(22)21-7-11-9(6-17-19-11)13(21)15(23)25-2/h3-6,13H,7H2,1-2H3,(H,17,19)(H,18,24).
What are the key properties of methyl 5-(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate?
methyl 5-(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate has a molecular weight of 341.33 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate is sourced from PubChem (CID 146105728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).