2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid

C15H13N5O4 — CID 135317873

IUPAC2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid
SMILESCC(=O)c1nn(CC(=O)O)c2cnc(-c3cnc(C)[n+]([O-])c3)cc12
InChIInChI=1S/C15H13N5O4/c1-8(21)15-11-3-12(10-4-16-9(2)20(24)6-10)17-5-13(11)19(18-15)7-14(22)23/h3-6H,7H2,1-2H3,(H,22,23)
InChIKeySVGGZUKMZSEDGK-UHFFFAOYSA-N
MW327.30 g/mol
LogP0.72
Rot. Bonds4

About 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid

2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid (PubChem CID 135317873) has the molecular formula C15H13N5O4 and a molecular weight of 327.30 g/mol. Its IUPAC name is 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid
PubChem CID135317873
Molecular FormulaC15H13N5O4
Molecular Weight327.30 g/mol
Exact Mass327.10
IUPAC Name2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid
SMILESCC(=O)c1nn(CC(=O)O)c2cnc(-c3cnc(C)[n+]([O-])c3)cc12
InChIInChI=1S/C15H13N5O4/c1-8(21)15-11-3-12(10-4-16-9(2)20(24)6-10)17-5-13(11)19(18-15)7-14(22)23/h3-6H,7H2,1-2H3,(H,22,23)
InChIKeySVGGZUKMZSEDGK-UHFFFAOYSA-N
XLogP0.72
TPSA124.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid (CID 135317873) is 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid is CC(=O)c1nn(CC(=O)O)c2cnc(-c3cnc(C)[n+]([O-])c3)cc12.
What is the InChIKey of 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid?
The InChIKey is SVGGZUKMZSEDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O4/c1-8(21)15-11-3-12(10-4-16-9(2)20(24)6-10)17-5-13(11)19(18-15)7-14(22)23/h3-6H,7H2,1-2H3,(H,22,23).
What are the key properties of 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid?
2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid has a molecular weight of 327.30 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid is sourced from PubChem (CID 135317873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).