6-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one

C16H21N5O3 — CID 166554999

IUPAC6-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one
SMILESCN1CCC(O)(Cn2cnc3c(C#CCO)n(C)nc3c2=O)CC1
InChIInChI=1S/C16H21N5O3/c1-19-7-5-16(24,6-8-19)10-21-11-17-13-12(4-3-9-22)20(2)18-14(13)15(21)23/h11,22,24H,5-10H2,1-2H3
InChIKeyCCJGZALZVYGRBG-UHFFFAOYSA-N
MW331.38 g/mol
LogP-1.07
Rot. Bonds2

About 6-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one

6-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 166554999) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 6-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one
PubChem CID166554999
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name6-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one
SMILESCN1CCC(O)(Cn2cnc3c(C#CCO)n(C)nc3c2=O)CC1
InChIInChI=1S/C16H21N5O3/c1-19-7-5-16(24,6-8-19)10-21-11-17-13-12(4-3-9-22)20(2)18-14(13)15(21)23/h11,22,24H,5-10H2,1-2H3
InChIKeyCCJGZALZVYGRBG-UHFFFAOYSA-N
XLogP-1.07
TPSA96.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one (CID 166554999) is 6-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one is CN1CCC(O)(Cn2cnc3c(C#CCO)n(C)nc3c2=O)CC1.
What is the InChIKey of 6-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is CCJGZALZVYGRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-19-7-5-16(24,6-8-19)10-21-11-17-13-12(4-3-9-22)20(2)18-14(13)15(21)23/h11,22,24H,5-10H2,1-2H3.
What are the key properties of 6-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
6-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 331.38 g/mol, XLogP of -1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 166554999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).