2-(1,3-benzodioxol-5-yl)-5-[(2-chloro-6-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one

C20H13ClFN3O3 — CID 53332201

IUPAC2-(1,3-benzodioxol-5-yl)-5-[(2-chloro-6-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
SMILESO=c1c2cc(-c3ccc4c(c3)OCO4)nn2ccn1Cc1c(F)cccc1Cl
InChIInChI=1S/C20H13ClFN3O3/c21-14-2-1-3-15(22)13(14)10-24-6-7-25-17(20(24)26)9-16(23-25)12-4-5-18-19(8-12)28-11-27-18/h1-9H,10-11H2
InChIKeyRTWCWTWGVQDMON-UHFFFAOYSA-N
MW397.79 g/mol
LogP3.73
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-5-[(2-chloro-6-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one

2-(1,3-benzodioxol-5-yl)-5-[(2-chloro-6-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 53332201) has the molecular formula C20H13ClFN3O3 and a molecular weight of 397.79 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-[(2-chloro-6-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-[(2-chloro-6-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
PubChem CID53332201
Molecular FormulaC20H13ClFN3O3
Molecular Weight397.79 g/mol
Exact Mass397.06
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-[(2-chloro-6-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
SMILESO=c1c2cc(-c3ccc4c(c3)OCO4)nn2ccn1Cc1c(F)cccc1Cl
InChIInChI=1S/C20H13ClFN3O3/c21-14-2-1-3-15(22)13(14)10-24-6-7-25-17(20(24)26)9-16(23-25)12-4-5-18-19(8-12)28-11-27-18/h1-9H,10-11H2
InChIKeyRTWCWTWGVQDMON-UHFFFAOYSA-N
XLogP3.73
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.79
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[(2-chloro-6-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[(2-chloro-6-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one (CID 53332201) is 2-(1,3-benzodioxol-5-yl)-5-[(2-chloro-6-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-[(2-chloro-6-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-[(2-chloro-6-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one is O=c1c2cc(-c3ccc4c(c3)OCO4)nn2ccn1Cc1c(F)cccc1Cl.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-[(2-chloro-6-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is RTWCWTWGVQDMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN3O3/c21-14-2-1-3-15(22)13(14)10-24-6-7-25-17(20(24)26)9-16(23-25)12-4-5-18-19(8-12)28-11-27-18/h1-9H,10-11H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-[(2-chloro-6-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one?
2-(1,3-benzodioxol-5-yl)-5-[(2-chloro-6-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 397.79 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-[(2-chloro-6-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 53332201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).