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BALGSLLJFIYKHS-UHFFFAOYSA-N

C18H22N4O2 — CID 135503803

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-methyl-6-(2-propoxyphenyl)-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCCOc1ccccc1-c1nc2c(c(C)nn2CCC)c(=O)[nH]1
InChIInChI=1S/C18H22N4O2/c1-4-10-22-17-15(12(3)21-22)18(23)20-16(19-17)13-8-6-7-9-14(13)24-11-5-2/h6-9H,4-5,10-11H2,1-3H3,(H,19,20,23)
InChIKeyBALGSLLJFIYKHS-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.29
Rot. Bonds6

About BALGSLLJFIYKHS-UHFFFAOYSA-N

BALGSLLJFIYKHS-UHFFFAOYSA-N (PubChem CID 135503803) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-methyl-6-(2-propoxyphenyl)-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound NameBALGSLLJFIYKHS-UHFFFAOYSA-N
PubChem CID135503803
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name3-methyl-6-(2-propoxyphenyl)-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCCOc1ccccc1-c1nc2c(c(C)nn2CCC)c(=O)[nH]1
InChIInChI=1S/C18H22N4O2/c1-4-10-22-17-15(12(3)21-22)18(23)20-16(19-17)13-8-6-7-9-14(13)24-11-5-2/h6-9H,4-5,10-11H2,1-3H3,(H,19,20,23)
InChIKeyBALGSLLJFIYKHS-UHFFFAOYSA-N
XLogP3.29
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of BALGSLLJFIYKHS-UHFFFAOYSA-N?
The IUPAC name of BALGSLLJFIYKHS-UHFFFAOYSA-N (CID 135503803) is 3-methyl-6-(2-propoxyphenyl)-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for BALGSLLJFIYKHS-UHFFFAOYSA-N?
The canonical SMILES for BALGSLLJFIYKHS-UHFFFAOYSA-N is CCCOc1ccccc1-c1nc2c(c(C)nn2CCC)c(=O)[nH]1.
What is the InChIKey of BALGSLLJFIYKHS-UHFFFAOYSA-N?
The InChIKey is BALGSLLJFIYKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-4-10-22-17-15(12(3)21-22)18(23)20-16(19-17)13-8-6-7-9-14(13)24-11-5-2/h6-9H,4-5,10-11H2,1-3H3,(H,19,20,23).
What are the key properties of BALGSLLJFIYKHS-UHFFFAOYSA-N?
BALGSLLJFIYKHS-UHFFFAOYSA-N has a molecular weight of 326.40 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for BALGSLLJFIYKHS-UHFFFAOYSA-N is sourced from PubChem (CID 135503803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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