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

C23H26FN7O2 — CID 175845617

IUPAC3-[[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
SMILESCn1nccc1-c1ccc(CN2CCC(O)(Cc3c4nc[nH]c(=O)c4nn3C)CC2)c(F)c1
InChIInChI=1S/C23H26FN7O2/c1-29-18(5-8-27-29)15-3-4-16(17(24)11-15)13-31-9-6-23(33,7-10-31)12-19-20-21(28-30(19)2)22(32)26-14-25-20/h3-5,8,11,14,33H,6-7,9-10,12-13H2,1-2H3,(H,25,26,32)
InChIKeyNGBHTHHLLFTJJE-UHFFFAOYSA-N
MW451.51 g/mol
LogP1.77
Rot. Bonds5

About 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

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 (PubChem CID 175845617) has the molecular formula C23H26FN7O2 and a molecular weight of 451.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID175845617
Molecular FormulaC23H26FN7O2
Molecular Weight451.51 g/mol
Exact Mass451.21
IUPAC Name3-[[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
SMILESCn1nccc1-c1ccc(CN2CCC(O)(Cc3c4nc[nH]c(=O)c4nn3C)CC2)c(F)c1
InChIInChI=1S/C23H26FN7O2/c1-29-18(5-8-27-29)15-3-4-16(17(24)11-15)13-31-9-6-23(33,7-10-31)12-19-20-21(28-30(19)2)22(32)26-14-25-20/h3-5,8,11,14,33H,6-7,9-10,12-13H2,1-2H3,(H,25,26,32)
InChIKeyNGBHTHHLLFTJJE-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-(2-methylpyrazol-3-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-(1-methylpyrazol-4-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 175845648
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-fluoro-4-(1-methylimidazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 163799734
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
tert-butyl N-[[4-[6-[[1-[[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate
CID 166664127
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
2-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid
CID 63961568
6-[[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-5-oxo-1,6-naphthyridine-8-carboxamide
CID 162772245
6-[[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-5-oxoimidazo[1,2-c]pyrimidine-8-carboxamide
CID 162772236
tert-butyl N-[[4-[6-[[1-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate
CID 166664485
methyl 2-fluoro-4-(2-methylpyrazol-3-yl)benzoate
CID 135274935

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nccc1-c1ccc(CN2CCC(O)(Cc3c4nc[nH]c(=O)c4nn3C)CC2)c(F)c1.
What is the InChIKey of 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?
The InChIKey is NGBHTHHLLFTJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O2/c1-29-18(5-8-27-29)15-3-4-16(17(24)11-15)13-31-9-6-23(33,7-10-31)12-19-20-21(28-30(19)2)22(32)26-14-25-20/h3-5,8,11,14,33H,6-7,9-10,12-13H2,1-2H3,(H,25,26,32).
What are the key properties of 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?
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 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-(2-methylpyrazol-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 175845617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).