1-(4-fluorophenyl)-5-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

C27H24FN7O3 — CID 121435687

IUPAC1-(4-fluorophenyl)-5-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(c1ccc(-n2cccn2)cc1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C27H24FN7O3/c28-20-4-8-22(9-5-20)35-24-23(16-31-35)26(37)33(18-29-24)17-27(38)10-14-32(15-11-27)25(36)19-2-6-21(7-3-19)34-13-1-12-30-34/h1-9,12-13,16,18,38H,10-11,14-15,17H2
InChIKeyNRUVDEHWCITNAA-UHFFFAOYSA-N
MW513.53 g/mol
LogP2.57
Rot. Bonds5

About 1-(4-fluorophenyl)-5-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

1-(4-fluorophenyl)-5-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121435687) has the molecular formula C27H24FN7O3 and a molecular weight of 513.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID121435687
Molecular FormulaC27H24FN7O3
Molecular Weight513.53 g/mol
Exact Mass513.19
IUPAC Name1-(4-fluorophenyl)-5-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(c1ccc(-n2cccn2)cc1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C27H24FN7O3/c28-20-4-8-22(9-5-20)35-24-23(16-31-35)26(37)33(18-29-24)17-27(38)10-14-32(15-11-27)25(36)19-2-6-21(7-3-19)34-13-1-12-30-34/h1-9,12-13,16,18,38H,10-11,14-15,17H2
InChIKeyNRUVDEHWCITNAA-UHFFFAOYSA-N
XLogP2.57
TPSA111.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.53
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(S)-5-((1-(4,4-difluoro-3-(3-fluoro-1H-pyrazol-1-yl)butanoyl)-4-hydroxypiperidin-4-yl)methyl)-1-(4-fluorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 121457027
5-amino-N-(2-((N-ethyl-2,6-difluorobenzamido)methyl)-3,3,3-trifluoro-2-hydroxypropyl)-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 24809711
5-Amino-N-[2-({ethyl[(2-fluorophenyl)carbonyl]amino}methyl)-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 24958028
5-amino-N-[2-[[benzoyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 24961686
5-Amino-N-[2-({[(2,6-difluorophenyl)carbonyl]amino}methyl)-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 44570223
5-Amino-N-(2-{[[(2,6-difluorophenyl)carbonyl](methyl)amino]methyl}-3,3,3-trifluoro-2-hydroxypropyl)-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 44570224
5-amino-N-[2-[[(2,6-difluorobenzoyl)-(2-fluoroethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 44570275
(2-fluorophenyl)-N-[1-phenyl-4-(piperidylcarbonyl)pyrazol-5-yl]carboxamide
CID 1284329
5-amino-N-[2-[[(2,6-difluorobenzoyl)-propylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 44570225
5-[[1-[(3S)-4,4-difluoro-3-(3-methylpyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 155539687
5-[[1-[(4-Bromophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 157346054
5-[[1-[(2-Bromophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 162648492

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4-fluorophenyl)-5-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 121435687) is 1-(4-fluorophenyl)-5-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4-fluorophenyl)-5-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is O=C(c1ccc(-n2cccn2)cc1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-5-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is NRUVDEHWCITNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O3/c28-20-4-8-22(9-5-20)35-24-23(16-31-35)26(37)33(18-29-24)17-27(38)10-14-32(15-11-27)25(36)19-2-6-21(7-3-19)34-13-1-12-30-34/h1-9,12-13,16,18,38H,10-11,14-15,17H2.
What are the key properties of 1-(4-fluorophenyl)-5-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-(4-fluorophenyl)-5-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 513.53 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121435687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).