3-[[1-[[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one

C23H26FN7O2 — CID 175845625

IUPAC3-[[1-[[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCc1cc(-c2ccc(CN3CCC(O)(Cc4c5nc[nH]c(=O)c5nn4C)CC3)c(F)c2)n[nH]1
InChIInChI=1S/C23H26FN7O2/c1-14-9-18(28-27-14)15-3-4-16(17(24)10-15)12-31-7-5-23(33,6-8-31)11-19-20-21(29-30(19)2)22(32)26-13-25-20/h3-4,9-10,13,33H,5-8,11-12H2,1-2H3,(H,27,28)(H,25,26,32)
InChIKeyKVBZDPULLYLKCL-UHFFFAOYSA-N
MW451.51 g/mol
LogP2.06
Rot. Bonds5

About 3-[[1-[[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one

3-[[1-[[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 175845625) has the molecular formula C23H26FN7O2 and a molecular weight of 451.51 g/mol. Its IUPAC name is 3-[[1-[[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[[1-[[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID175845625
Molecular FormulaC23H26FN7O2
Molecular Weight451.51 g/mol
Exact Mass451.21
IUPAC Name3-[[1-[[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCc1cc(-c2ccc(CN3CCC(O)(Cc4c5nc[nH]c(=O)c5nn4C)CC3)c(F)c2)n[nH]1
InChIInChI=1S/C23H26FN7O2/c1-14-9-18(28-27-14)15-3-4-16(17(24)10-15)12-31-7-5-23(33,6-8-31)11-19-20-21(29-30(19)2)22(32)26-13-25-20/h3-4,9-10,13,33H,5-8,11-12H2,1-2H3,(H,27,28)(H,25,26,32)
InChIKeyKVBZDPULLYLKCL-UHFFFAOYSA-N
XLogP2.06
TPSA115.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 3-[[1-[[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one (CID 175845625) is 3-[[1-[[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 3-[[1-[[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 3-[[1-[[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one is Cc1cc(-c2ccc(CN3CCC(O)(Cc4c5nc[nH]c(=O)c5nn4C)CC3)c(F)c2)n[nH]1.
What is the InChIKey of 3-[[1-[[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is KVBZDPULLYLKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O2/c1-14-9-18(28-27-14)15-3-4-16(17(24)10-15)12-31-7-5-23(33,6-8-31)11-19-20-21(29-30(19)2)22(32)26-13-25-20/h3-4,9-10,13,33H,5-8,11-12H2,1-2H3,(H,27,28)(H,25,26,32).
What are the key properties of 3-[[1-[[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?
3-[[1-[[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 451.51 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 175845625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).