4-bromo-6-(oxan-4-ylmethyl)-1H-pyrazolo[5,4-c]pyridin-7-one

C12H14BrN3O2 — CID 153255053

IUPAC4-bromo-6-(oxan-4-ylmethyl)-1H-pyrazolo[5,4-c]pyridin-7-one
SMILESO=c1c2[nH]ncc2c(Br)cn1CC1CCOCC1
InChIInChI=1S/C12H14BrN3O2/c13-10-7-16(6-8-1-3-18-4-2-8)12(17)11-9(10)5-14-15-11/h5,7-8H,1-4,6H2,(H,14,15)
InChIKeyWUCDLUYFWLHIJK-UHFFFAOYSA-N
MW312.17 g/mol
LogP1.91
Rot. Bonds2

About 4-bromo-6-(oxan-4-ylmethyl)-1H-pyrazolo[5,4-c]pyridin-7-one

4-bromo-6-(oxan-4-ylmethyl)-1H-pyrazolo[5,4-c]pyridin-7-one (PubChem CID 153255053) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 4-bromo-6-(oxan-4-ylmethyl)-1H-pyrazolo[5,4-c]pyridin-7-one.

Molecular Properties

Compound Name4-bromo-6-(oxan-4-ylmethyl)-1H-pyrazolo[5,4-c]pyridin-7-one
PubChem CID153255053
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name4-bromo-6-(oxan-4-ylmethyl)-1H-pyrazolo[5,4-c]pyridin-7-one
SMILESO=c1c2[nH]ncc2c(Br)cn1CC1CCOCC1
InChIInChI=1S/C12H14BrN3O2/c13-10-7-16(6-8-1-3-18-4-2-8)12(17)11-9(10)5-14-15-11/h5,7-8H,1-4,6H2,(H,14,15)
InChIKeyWUCDLUYFWLHIJK-UHFFFAOYSA-N
XLogP1.91
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(oxan-4-ylmethyl)-1H-pyrazolo[5,4-c]pyridin-7-one?
The IUPAC name of 4-bromo-6-(oxan-4-ylmethyl)-1H-pyrazolo[5,4-c]pyridin-7-one (CID 153255053) is 4-bromo-6-(oxan-4-ylmethyl)-1H-pyrazolo[5,4-c]pyridin-7-one.
What is the SMILES notation for 4-bromo-6-(oxan-4-ylmethyl)-1H-pyrazolo[5,4-c]pyridin-7-one?
The canonical SMILES for 4-bromo-6-(oxan-4-ylmethyl)-1H-pyrazolo[5,4-c]pyridin-7-one is O=c1c2[nH]ncc2c(Br)cn1CC1CCOCC1.
What is the InChIKey of 4-bromo-6-(oxan-4-ylmethyl)-1H-pyrazolo[5,4-c]pyridin-7-one?
The InChIKey is WUCDLUYFWLHIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c13-10-7-16(6-8-1-3-18-4-2-8)12(17)11-9(10)5-14-15-11/h5,7-8H,1-4,6H2,(H,14,15).
What are the key properties of 4-bromo-6-(oxan-4-ylmethyl)-1H-pyrazolo[5,4-c]pyridin-7-one?
4-bromo-6-(oxan-4-ylmethyl)-1H-pyrazolo[5,4-c]pyridin-7-one has a molecular weight of 312.17 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(oxan-4-ylmethyl)-1H-pyrazolo[5,4-c]pyridin-7-one is sourced from PubChem (CID 153255053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).