2-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoic acid

C13H9FN4O3 — CID 107677483

IUPAC2-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoic acid
SMILESCn1ncc2c(Oc3ccc(C(=O)O)c(F)c3)ncnc21
InChIInChI=1S/C13H9FN4O3/c1-18-11-9(5-17-18)12(16-6-15-11)21-7-2-3-8(13(19)20)10(14)4-7/h2-6H,1H3,(H,19,20)
InChIKeyYEVDSCGNISKHSZ-UHFFFAOYSA-N
MW288.24 g/mol
LogP1.99
Rot. Bonds3

About 2-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoic acid

2-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoic acid (PubChem CID 107677483) has the molecular formula C13H9FN4O3 and a molecular weight of 288.24 g/mol. Its IUPAC name is 2-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoic acid
PubChem CID107677483
Molecular FormulaC13H9FN4O3
Molecular Weight288.24 g/mol
Exact Mass288.07
IUPAC Name2-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoic acid
SMILESCn1ncc2c(Oc3ccc(C(=O)O)c(F)c3)ncnc21
InChIInChI=1S/C13H9FN4O3/c1-18-11-9(5-17-18)12(16-6-15-11)21-7-2-3-8(13(19)20)10(14)4-7/h2-6H,1H3,(H,19,20)
InChIKeyYEVDSCGNISKHSZ-UHFFFAOYSA-N
XLogP1.99
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoic acid?
The IUPAC name of 2-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoic acid (CID 107677483) is 2-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoic acid.
What is the SMILES notation for 2-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoic acid?
The canonical SMILES for 2-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoic acid is Cn1ncc2c(Oc3ccc(C(=O)O)c(F)c3)ncnc21.
What is the InChIKey of 2-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoic acid?
The InChIKey is YEVDSCGNISKHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4O3/c1-18-11-9(5-17-18)12(16-6-15-11)21-7-2-3-8(13(19)20)10(14)4-7/h2-6H,1H3,(H,19,20).
What are the key properties of 2-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoic acid?
2-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoic acid has a molecular weight of 288.24 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoic acid is sourced from PubChem (CID 107677483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).