3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C15H21N5O — CID 103483803

IUPAC3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCC(C)n1ccc(Cn2cnc3c(c2=O)CCNC3)n1
InChIInChI=1S/C15H21N5O/c1-3-11(2)20-7-5-12(18-20)9-19-10-17-14-8-16-6-4-13(14)15(19)21/h5,7,10-11,16H,3-4,6,8-9H2,1-2H3
InChIKeyCXFBDFKRGALLFF-UHFFFAOYSA-N
MW287.37 g/mol
LogP1.10
Rot. Bonds4

About 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 103483803) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID103483803
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCC(C)n1ccc(Cn2cnc3c(c2=O)CCNC3)n1
InChIInChI=1S/C15H21N5O/c1-3-11(2)20-7-5-12(18-20)9-19-10-17-14-8-16-6-4-13(14)15(19)21/h5,7,10-11,16H,3-4,6,8-9H2,1-2H3
InChIKeyCXFBDFKRGALLFF-UHFFFAOYSA-N
XLogP1.10
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 103483803) is 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCC(C)n1ccc(Cn2cnc3c(c2=O)CCNC3)n1.
What is the InChIKey of 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is CXFBDFKRGALLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O/c1-3-11(2)20-7-5-12(18-20)9-19-10-17-14-8-16-6-4-13(14)15(19)21/h5,7,10-11,16H,3-4,6,8-9H2,1-2H3.
What are the key properties of 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 287.37 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 103483803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).