1-[4-(4-chlorophenyl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

C27H26ClN5O3 — CID 121436787

IUPAC1-[4-(4-chlorophenyl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(C1CC1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(-c4ccc(Cl)cc4)cc3)c2=O)CC1
InChIInChI=1S/C27H26ClN5O3/c28-21-7-3-18(4-8-21)19-5-9-22(10-6-19)33-24-23(15-30-33)26(35)32(17-29-24)16-27(36)11-13-31(14-12-27)25(34)20-1-2-20/h3-10,15,17,20,36H,1-2,11-14,16H2
InChIKeyQLUXQZKBUPEDSQ-UHFFFAOYSA-N
MW503.99 g/mol
LogP3.67
Rot. Bonds5

About 1-[4-(4-chlorophenyl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

1-[4-(4-chlorophenyl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121436787) has the molecular formula C27H26ClN5O3 and a molecular weight of 503.99 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID121436787
Molecular FormulaC27H26ClN5O3
Molecular Weight503.99 g/mol
Exact Mass503.17
IUPAC Name1-[4-(4-chlorophenyl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(C1CC1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(-c4ccc(Cl)cc4)cc3)c2=O)CC1
InChIInChI=1S/C27H26ClN5O3/c28-21-7-3-18(4-8-21)19-5-9-22(10-6-19)33-24-23(15-30-33)26(35)32(17-29-24)16-27(36)11-13-31(14-12-27)25(34)20-1-2-20/h3-10,15,17,20,36H,1-2,11-14,16H2
InChIKeyQLUXQZKBUPEDSQ-UHFFFAOYSA-N
XLogP3.67
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.99
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(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-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121436808
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-(3-pyrrolidin-1-ylphenyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121457085
1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 146222145
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-(3-methyl-1,2-benzoxazol-5-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436401
3-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-N,N-dimethylbenzamide
CID 121435761
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121435866
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(4-pyrrolidin-3-yloxyphenyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436003

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-[4-(4-chlorophenyl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 121436787) is 1-[4-(4-chlorophenyl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-[4-(4-chlorophenyl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-[4-(4-chlorophenyl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is O=C(C1CC1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(-c4ccc(Cl)cc4)cc3)c2=O)CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is QLUXQZKBUPEDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O3/c28-21-7-3-18(4-8-21)19-5-9-22(10-6-19)33-24-23(15-30-33)26(35)32(17-29-24)16-27(36)11-13-31(14-12-27)25(34)20-1-2-20/h3-10,15,17,20,36H,1-2,11-14,16H2.
What are the key properties of 1-[4-(4-chlorophenyl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-[4-(4-chlorophenyl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 503.99 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121436787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).