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

C23H26FN7O2 — CID 175845648

IUPAC3-[[1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCn1cc(-c2ccc(CN3CCC(O)(Cc4c5nc[nH]c(=O)c5nn4C)CC3)c(F)c2)cn1
InChIInChI=1S/C23H26FN7O2/c1-29-12-17(11-27-29)15-3-4-16(18(24)9-15)13-31-7-5-23(33,6-8-31)10-19-20-21(28-30(19)2)22(32)26-14-25-20/h3-4,9,11-12,14,33H,5-8,10,13H2,1-2H3,(H,25,26,32)
InChIKeyYPPLBTRTWHUDPX-UHFFFAOYSA-N
MW451.51 g/mol
LogP1.77
Rot. Bonds5

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

3-[[1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 175845648) has the molecular formula C23H26FN7O2 and a molecular weight of 451.51 g/mol. Its IUPAC name is 3-[[1-[[2-fluoro-4-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID175845648
Molecular FormulaC23H26FN7O2
Molecular Weight451.51 g/mol
Exact Mass451.21
IUPAC Name3-[[1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCn1cc(-c2ccc(CN3CCC(O)(Cc4c5nc[nH]c(=O)c5nn4C)CC3)c(F)c2)cn1
InChIInChI=1S/C23H26FN7O2/c1-29-12-17(11-27-29)15-3-4-16(18(24)9-15)13-31-7-5-23(33,6-8-31)10-19-20-21(28-30(19)2)22(32)26-14-25-20/h3-4,9,11-12,14,33H,5-8,10,13H2,1-2H3,(H,25,26,32)
InChIKeyYPPLBTRTWHUDPX-UHFFFAOYSA-N
XLogP1.77
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one with MolForge

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Related Compounds

3-[[1-[[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 175845617
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
3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 166664082
1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrazolo[4,3-b]pyridine-3-carboxylic acid;hydrochloride
CID 121452338
3-[4-(aminomethyl)phenyl]-6-[[1-[(2-fluoro-4-thiophen-3-ylphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride
CID 166652938
1'-(2,2-difluoroethyl)-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71570921
3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride
CID 175113643
3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1,2,4-thiadiazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 166664079
(3S)-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 71570632
3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 163799734
1'-acetyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71571062
5-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-6H-thieno[2,3-c]pyrrol-4-one
CID 146216714

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[2-fluoro-4-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one (CID 175845648) is 3-[[1-[[2-fluoro-4-(1-methylpyrazol-4-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-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one is Cn1cc(-c2ccc(CN3CCC(O)(Cc4c5nc[nH]c(=O)c5nn4C)CC3)c(F)c2)cn1.
What is the InChIKey of 3-[[1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is YPPLBTRTWHUDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O2/c1-29-12-17(11-27-29)15-3-4-16(18(24)9-15)13-31-7-5-23(33,6-8-31)10-19-20-21(28-30(19)2)22(32)26-14-25-20/h3-4,9,11-12,14,33H,5-8,10,13H2,1-2H3,(H,25,26,32).
What are the key properties of 3-[[1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?
3-[[1-[[2-fluoro-4-(1-methylpyrazol-4-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 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 175845648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).