2-(3-acetyl-5-pyrimidin-5-yloxyindazol-1-yl)acetic acid

C15H12N4O4 — CID 158416183

IUPAC2-(3-acetyl-5-pyrimidin-5-yloxyindazol-1-yl)acetic acid
SMILESCC(=O)c1nn(CC(=O)O)c2ccc(Oc3cncnc3)cc12
InChIInChI=1S/C15H12N4O4/c1-9(20)15-12-4-10(23-11-5-16-8-17-6-11)2-3-13(12)19(18-15)7-14(21)22/h2-6,8H,7H2,1H3,(H,21,22)
InChIKeyVVGAAGQKDZODKB-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.91
Rot. Bonds5

About 2-(3-acetyl-5-pyrimidin-5-yloxyindazol-1-yl)acetic acid

2-(3-acetyl-5-pyrimidin-5-yloxyindazol-1-yl)acetic acid (PubChem CID 158416183) has the molecular formula C15H12N4O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 2-(3-acetyl-5-pyrimidin-5-yloxyindazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-acetyl-5-pyrimidin-5-yloxyindazol-1-yl)acetic acid
PubChem CID158416183
Molecular FormulaC15H12N4O4
Molecular Weight312.29 g/mol
Exact Mass312.09
IUPAC Name2-(3-acetyl-5-pyrimidin-5-yloxyindazol-1-yl)acetic acid
SMILESCC(=O)c1nn(CC(=O)O)c2ccc(Oc3cncnc3)cc12
InChIInChI=1S/C15H12N4O4/c1-9(20)15-12-4-10(23-11-5-16-8-17-6-11)2-3-13(12)19(18-15)7-14(21)22/h2-6,8H,7H2,1H3,(H,21,22)
InChIKeyVVGAAGQKDZODKB-UHFFFAOYSA-N
XLogP1.91
TPSA107.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-5-pyrimidin-5-yloxyindazol-1-yl)acetic acid?
The IUPAC name of 2-(3-acetyl-5-pyrimidin-5-yloxyindazol-1-yl)acetic acid (CID 158416183) is 2-(3-acetyl-5-pyrimidin-5-yloxyindazol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-acetyl-5-pyrimidin-5-yloxyindazol-1-yl)acetic acid?
The canonical SMILES for 2-(3-acetyl-5-pyrimidin-5-yloxyindazol-1-yl)acetic acid is CC(=O)c1nn(CC(=O)O)c2ccc(Oc3cncnc3)cc12.
What is the InChIKey of 2-(3-acetyl-5-pyrimidin-5-yloxyindazol-1-yl)acetic acid?
The InChIKey is VVGAAGQKDZODKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4/c1-9(20)15-12-4-10(23-11-5-16-8-17-6-11)2-3-13(12)19(18-15)7-14(21)22/h2-6,8H,7H2,1H3,(H,21,22).
What are the key properties of 2-(3-acetyl-5-pyrimidin-5-yloxyindazol-1-yl)acetic acid?
2-(3-acetyl-5-pyrimidin-5-yloxyindazol-1-yl)acetic acid has a molecular weight of 312.29 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-5-pyrimidin-5-yloxyindazol-1-yl)acetic acid is sourced from PubChem (CID 158416183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).