2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid

C16H14N4O4 — CID 126642959

IUPAC2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid
SMILESCC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)[n+]([O-])c3)cc12
InChIInChI=1S/C16H14N4O4/c1-9(21)16-13-5-11(12-6-17-10(2)20(24)7-12)3-4-14(13)19(18-16)8-15(22)23/h3-7H,8H2,1-2H3,(H,22,23)
InChIKeyCWIICKGCORNMKR-UHFFFAOYSA-N
MW326.31 g/mol
LogP1.33
Rot. Bonds4

About 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid

2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid (PubChem CID 126642959) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid
PubChem CID126642959
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid
SMILESCC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)[n+]([O-])c3)cc12
InChIInChI=1S/C16H14N4O4/c1-9(21)16-13-5-11(12-6-17-10(2)20(24)7-12)3-4-14(13)19(18-16)8-15(22)23/h3-7H,8H2,1-2H3,(H,22,23)
InChIKeyCWIICKGCORNMKR-UHFFFAOYSA-N
XLogP1.33
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)indazol-1-yl]acetic acid?
The IUPAC name of 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid (CID 126642959) is 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid is CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)[n+]([O-])c3)cc12.
What is the InChIKey of 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid?
The InChIKey is CWIICKGCORNMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-9(21)16-13-5-11(12-6-17-10(2)20(24)7-12)3-4-14(13)19(18-16)8-15(22)23/h3-7H,8H2,1-2H3,(H,22,23).
What are the key properties of 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid?
2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid has a molecular weight of 326.31 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid is sourced from PubChem (CID 126642959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).