2-[3-acetyl-7-methyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid

C17H16N4O4 — CID 135319097

IUPAC2-[3-acetyl-7-methyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid
SMILESCC(=O)c1nn(CC(=O)O)c2c(C)cc(-c3cnc(C)[n+]([O-])c3)cc12
InChIInChI=1S/C17H16N4O4/c1-9-4-12(13-6-18-11(3)21(25)7-13)5-14-16(10(2)22)19-20(17(9)14)8-15(23)24/h4-7H,8H2,1-3H3,(H,23,24)
InChIKeyHYJVZKGTFOQKKU-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.64
Rot. Bonds4

About 2-[3-acetyl-7-methyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid

2-[3-acetyl-7-methyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid (PubChem CID 135319097) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-[3-acetyl-7-methyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-acetyl-7-methyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid
PubChem CID135319097
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name2-[3-acetyl-7-methyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid
SMILESCC(=O)c1nn(CC(=O)O)c2c(C)cc(-c3cnc(C)[n+]([O-])c3)cc12
InChIInChI=1S/C17H16N4O4/c1-9-4-12(13-6-18-11(3)21(25)7-13)5-14-16(10(2)22)19-20(17(9)14)8-15(23)24/h4-7H,8H2,1-3H3,(H,23,24)
InChIKeyHYJVZKGTFOQKKU-UHFFFAOYSA-N
XLogP1.64
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.64
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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Related Compounds

2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid
CID 126642959
2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid
CID 135317873
2-[3-(2-azaspiro[3.3]heptane-2-carbonyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid
CID 135318489
tert-butyl 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate
CID 142420428
2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde
CID 171817438
2-[3-acetyl-5-[2-(2-ethoxy-2-oxoethyl)pyrimidin-5-yl]indazol-1-yl]acetic acid
CID 126623404
2-(3-acetyl-5-pyridin-3-ylindazol-1-yl)acetic acid
CID 126623066
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 162459708
(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[(1R)-1-phenylethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166697017
(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,3-diphenylpropan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 146435648
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,3-diphenylpropan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 135317798
2-[3-acetyl-5-[2-(cyclopropylamino)pyrimidin-5-yl]indazol-1-yl]acetic acid
CID 126623374

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-7-methyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid?
The IUPAC name of 2-[3-acetyl-7-methyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid (CID 135319097) is 2-[3-acetyl-7-methyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-acetyl-7-methyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-acetyl-7-methyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid is CC(=O)c1nn(CC(=O)O)c2c(C)cc(-c3cnc(C)[n+]([O-])c3)cc12.
What is the InChIKey of 2-[3-acetyl-7-methyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid?
The InChIKey is HYJVZKGTFOQKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-9-4-12(13-6-18-11(3)21(25)7-13)5-14-16(10(2)22)19-20(17(9)14)8-15(23)24/h4-7H,8H2,1-3H3,(H,23,24).
What are the key properties of 2-[3-acetyl-7-methyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid?
2-[3-acetyl-7-methyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid has a molecular weight of 340.34 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-7-methyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid is sourced from PubChem (CID 135319097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).