5-(1,3-benzodioxol-5-yl)-3-(3-fluoro-2-pyridinyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C18H11FN4O3 — CID 70925357

IUPAC5-(1,3-benzodioxol-5-yl)-3-(3-fluoro-2-pyridinyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc3c(c2)OCO3)nc2c(-c3ncccc3F)c[nH]n12
InChIInChI=1S/C18H11FN4O3/c19-12-2-1-5-20-17(12)11-8-21-23-16(24)7-13(22-18(11)23)10-3-4-14-15(6-10)26-9-25-14/h1-8,21H,9H2
InChIKeyCWPDXXSDFWFMNK-UHFFFAOYSA-N
MW350.31 g/mol
LogP2.62
Rot. Bonds2

About 5-(1,3-benzodioxol-5-yl)-3-(3-fluoro-2-pyridinyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-(1,3-benzodioxol-5-yl)-3-(3-fluoro-2-pyridinyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 70925357) has the molecular formula C18H11FN4O3 and a molecular weight of 350.31 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-(3-fluoro-2-pyridinyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-(3-fluoro-2-pyridinyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID70925357
Molecular FormulaC18H11FN4O3
Molecular Weight350.31 g/mol
Exact Mass350.08
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-(3-fluoro-2-pyridinyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc3c(c2)OCO3)nc2c(-c3ncccc3F)c[nH]n12
InChIInChI=1S/C18H11FN4O3/c19-12-2-1-5-20-17(12)11-8-21-23-16(24)7-13(22-18(11)23)10-3-4-14-15(6-10)26-9-25-14/h1-8,21H,9H2
InChIKeyCWPDXXSDFWFMNK-UHFFFAOYSA-N
XLogP2.62
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(3-fluoro-2-pyridinyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(3-fluoro-2-pyridinyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 70925357) is 5-(1,3-benzodioxol-5-yl)-3-(3-fluoro-2-pyridinyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-(3-fluoro-2-pyridinyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-(3-fluoro-2-pyridinyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(-c2ccc3c(c2)OCO3)nc2c(-c3ncccc3F)c[nH]n12.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-(3-fluoro-2-pyridinyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is CWPDXXSDFWFMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN4O3/c19-12-2-1-5-20-17(12)11-8-21-23-16(24)7-13(22-18(11)23)10-3-4-14-15(6-10)26-9-25-14/h1-8,21H,9H2.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-(3-fluoro-2-pyridinyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(1,3-benzodioxol-5-yl)-3-(3-fluoro-2-pyridinyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 350.31 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-3-(3-fluoro-2-pyridinyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 70925357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).