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

C19H14N4O3 — CID 70925430

IUPAC5-(1,3-benzodioxol-5-yl)-3-(pyridin-2-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc3c(c2)OCO3)nc2c(Cc3ccccn3)c[nH]n12
InChIInChI=1S/C19H14N4O3/c24-18-9-15(12-4-5-16-17(8-12)26-11-25-16)22-19-13(10-21-23(18)19)7-14-3-1-2-6-20-14/h1-6,8-10,21H,7,11H2
InChIKeyLAMXVXGKQBWCJA-UHFFFAOYSA-N
MW346.35 g/mol
LogP2.40
Rot. Bonds3

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

5-(1,3-benzodioxol-5-yl)-3-(pyridin-2-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 70925430) has the molecular formula C19H14N4O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-(pyridin-2-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-(pyridin-2-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID70925430
Molecular FormulaC19H14N4O3
Molecular Weight346.35 g/mol
Exact Mass346.11
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-(pyridin-2-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc3c(c2)OCO3)nc2c(Cc3ccccn3)c[nH]n12
InChIInChI=1S/C19H14N4O3/c24-18-9-15(12-4-5-16-17(8-12)26-11-25-16)22-19-13(10-21-23(18)19)7-14-3-1-2-6-20-14/h1-6,8-10,21H,7,11H2
InChIKeyLAMXVXGKQBWCJA-UHFFFAOYSA-N
XLogP2.40
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.40
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-(pyridin-2-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(pyridin-2-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 70925430) is 5-(1,3-benzodioxol-5-yl)-3-(pyridin-2-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-(pyridin-2-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-(pyridin-2-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(-c2ccc3c(c2)OCO3)nc2c(Cc3ccccn3)c[nH]n12.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-(pyridin-2-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is LAMXVXGKQBWCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3/c24-18-9-15(12-4-5-16-17(8-12)26-11-25-16)22-19-13(10-21-23(18)19)7-14-3-1-2-6-20-14/h1-6,8-10,21H,7,11H2.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-(pyridin-2-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(1,3-benzodioxol-5-yl)-3-(pyridin-2-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 346.35 g/mol, XLogP of 2.40, 3 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-(pyridin-2-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 70925430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).