1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

C21H21BrFN5O3 — CID 146222145

IUPAC1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(C1CC1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)c(Br)c3)c2=O)CC1
InChIInChI=1S/C21H21BrFN5O3/c22-16-9-14(3-4-17(16)23)28-18-15(10-25-28)20(30)27(12-24-18)11-21(31)5-7-26(8-6-21)19(29)13-1-2-13/h3-4,9-10,12-13,31H,1-2,5-8,11H2
InChIKeyDPMJRFCNVDSZLS-UHFFFAOYSA-N
MW490.33 g/mol
LogP2.25
Rot. Bonds4

About 1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 146222145) has the molecular formula C21H21BrFN5O3 and a molecular weight of 490.33 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID146222145
Molecular FormulaC21H21BrFN5O3
Molecular Weight490.33 g/mol
Exact Mass489.08
IUPAC Name1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(C1CC1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)c(Br)c3)c2=O)CC1
InChIInChI=1S/C21H21BrFN5O3/c22-16-9-14(3-4-17(16)23)28-18-15(10-25-28)20(30)27(12-24-18)11-21(31)5-7-26(8-6-21)19(29)13-1-2-13/h3-4,9-10,12-13,31H,1-2,5-8,11H2
InChIKeyDPMJRFCNVDSZLS-UHFFFAOYSA-N
XLogP2.25
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-bromophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436433
1-[4-(4-chlorophenyl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436787
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3,5-difluorophenyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121435967
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2,4-difluorophenyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436567
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-fluoro-3-(3-methoxy-3-methylpyrrolidin-1-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436370
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(2,4-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121436808
1-(4-fluorophenyl)-5-[[4-hydroxy-1-[(3R)-pyrrolidine-3-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436765
1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436316
1-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-3-phenylurea
CID 121436042
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(1-methylpyrazol-4-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121435763
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(2,4,6-trimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121435882
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121457085

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 146222145) is 1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is O=C(C1CC1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)c(Br)c3)c2=O)CC1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is DPMJRFCNVDSZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFN5O3/c22-16-9-14(3-4-17(16)23)28-18-15(10-25-28)20(30)27(12-24-18)11-21(31)5-7-26(8-6-21)19(29)13-1-2-13/h3-4,9-10,12-13,31H,1-2,5-8,11H2.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 490.33 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 146222145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).