1-(1,3-benzodioxol-5-ylmethyl)-4-(2-chloro-6-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C20H15ClFN3O3 — CID 135656221

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(2-chloro-6-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=C1CC(c2c(F)cccc2Cl)c2cnn(Cc3ccc4c(c3)OCO4)c2N1
InChIInChI=1S/C20H15ClFN3O3/c21-14-2-1-3-15(22)19(14)12-7-18(26)24-20-13(12)8-23-25(20)9-11-4-5-16-17(6-11)28-10-27-16/h1-6,8,12H,7,9-10H2,(H,24,26)
InChIKeyLHFDXDLRVFFCAX-UHFFFAOYSA-N
MW399.81 g/mol
LogP3.93
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-chloro-6-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

1-(1,3-benzodioxol-5-ylmethyl)-4-(2-chloro-6-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135656221) has the molecular formula C20H15ClFN3O3 and a molecular weight of 399.81 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-chloro-6-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(2-chloro-6-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135656221
Molecular FormulaC20H15ClFN3O3
Molecular Weight399.81 g/mol
Exact Mass399.08
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(2-chloro-6-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=C1CC(c2c(F)cccc2Cl)c2cnn(Cc3ccc4c(c3)OCO4)c2N1
InChIInChI=1S/C20H15ClFN3O3/c21-14-2-1-3-15(22)19(14)12-7-18(26)24-20-13(12)8-23-25(20)9-11-4-5-16-17(6-11)28-10-27-16/h1-6,8,12H,7,9-10H2,(H,24,26)
InChIKeyLHFDXDLRVFFCAX-UHFFFAOYSA-N
XLogP3.93
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-chloro-6-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-chloro-6-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135656221) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-chloro-6-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-chloro-6-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-chloro-6-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is O=C1CC(c2c(F)cccc2Cl)c2cnn(Cc3ccc4c(c3)OCO4)c2N1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-chloro-6-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is LHFDXDLRVFFCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O3/c21-14-2-1-3-15(22)19(14)12-7-18(26)24-20-13(12)8-23-25(20)9-11-4-5-16-17(6-11)28-10-27-16/h1-6,8,12H,7,9-10H2,(H,24,26).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-chloro-6-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
1-(1,3-benzodioxol-5-ylmethyl)-4-(2-chloro-6-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 399.81 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-chloro-6-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135656221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).