3-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-fluorobenzoic acid

C16H15FN4O3 — CID 154769340

IUPAC3-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-fluorobenzoic acid
SMILESCC(C)(C)n1ncc2c(Oc3cc(C(=O)O)ccc3F)ncnc21
InChIInChI=1S/C16H15FN4O3/c1-16(2,3)21-13-10(7-20-21)14(19-8-18-13)24-12-6-9(15(22)23)4-5-11(12)17/h4-8H,1-3H3,(H,22,23)
InChIKeyXAJZKIRPTAGJRC-UHFFFAOYSA-N
MW330.32 g/mol
LogP3.21
Rot. Bonds3

About 3-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-fluorobenzoic acid

3-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-fluorobenzoic acid (PubChem CID 154769340) has the molecular formula C16H15FN4O3 and a molecular weight of 330.32 g/mol. Its IUPAC name is 3-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-fluorobenzoic acid
PubChem CID154769340
Molecular FormulaC16H15FN4O3
Molecular Weight330.32 g/mol
Exact Mass330.11
IUPAC Name3-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-fluorobenzoic acid
SMILESCC(C)(C)n1ncc2c(Oc3cc(C(=O)O)ccc3F)ncnc21
InChIInChI=1S/C16H15FN4O3/c1-16(2,3)21-13-10(7-20-21)14(19-8-18-13)24-12-6-9(15(22)23)4-5-11(12)17/h4-8H,1-3H3,(H,22,23)
InChIKeyXAJZKIRPTAGJRC-UHFFFAOYSA-N
XLogP3.21
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-fluorobenzoic acid?
The IUPAC name of 3-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-fluorobenzoic acid (CID 154769340) is 3-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-fluorobenzoic acid.
What is the SMILES notation for 3-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-fluorobenzoic acid?
The canonical SMILES for 3-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-fluorobenzoic acid is CC(C)(C)n1ncc2c(Oc3cc(C(=O)O)ccc3F)ncnc21.
What is the InChIKey of 3-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-fluorobenzoic acid?
The InChIKey is XAJZKIRPTAGJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O3/c1-16(2,3)21-13-10(7-20-21)14(19-8-18-13)24-12-6-9(15(22)23)4-5-11(12)17/h4-8H,1-3H3,(H,22,23).
What are the key properties of 3-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-fluorobenzoic acid?
3-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-fluorobenzoic acid has a molecular weight of 330.32 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-fluorobenzoic acid is sourced from PubChem (CID 154769340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).