3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one

C21H20F2N6O3 — CID 137018587

IUPAC3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESCOc1c(F)cc(Cc2nnc(-c3cnn4c(C5CCNCC5)cc(=O)[nH]c34)o2)cc1F
InChIInChI=1S/C21H20F2N6O3/c1-31-19-14(22)6-11(7-15(19)23)8-18-27-28-21(32-18)13-10-25-29-16(9-17(30)26-20(13)29)12-2-4-24-5-3-12/h6-7,9-10,12,24H,2-5,8H2,1H3,(H,26,30)
InChIKeyFTZCLWYYHMQNCU-UHFFFAOYSA-N
MW442.43 g/mol
LogP2.42
Rot. Bonds5

About 3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one

3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 137018587) has the molecular formula C21H20F2N6O3 and a molecular weight of 442.43 g/mol. Its IUPAC name is 3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
PubChem CID137018587
Molecular FormulaC21H20F2N6O3
Molecular Weight442.43 g/mol
Exact Mass442.16
IUPAC Name3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESCOc1c(F)cc(Cc2nnc(-c3cnn4c(C5CCNCC5)cc(=O)[nH]c34)o2)cc1F
InChIInChI=1S/C21H20F2N6O3/c1-31-19-14(22)6-11(7-15(19)23)8-18-27-28-21(32-18)13-10-25-29-16(9-17(30)26-20(13)29)12-2-4-24-5-3-12/h6-7,9-10,12,24H,2-5,8H2,1H3,(H,26,30)
InChIKeyFTZCLWYYHMQNCU-UHFFFAOYSA-N
XLogP2.42
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one with MolForge

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Related Compounds

N-(1-{1-[2-(difluoromethoxy)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-fluorobenzamide
CID 24791692
N-(2-(5-(3-fluorobenzyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-2-(4-methoxyphenyl)acetamide
CID 40908833
N-(2-(5-(2-fluorobenzyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-3-(4-methoxyphenyl)propanamide
CID 42391381
N-(1-(1-(4-fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-1H-pyrazol-5-yl)-2-(4-methoxyphenyl)acetamide
CID 135880979
3-(4-methoxyphenyl)-N-(3-methyl-1-(4-oxo-1-(m-tolyl)-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-1H-pyrazol-5-yl)propanamide
CID 135880902
3-fluoro-N-{1-[1-(2-fluoro-4-methoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide
CID 25451951
3-fluoro-N-{1-[1-(2-methoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide
CID 42557240
3-[5-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-c]pyrimidin-5-one;hydrochloride
CID 132140222
7-piperidin-4-yl-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-c]pyrimidin-5-one;hydrochloride
CID 132140396
6-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908583
6-[[5-fluoro-2-(5-methylfuran-2-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136057609
[3-[(4-Methoxyphenyl)methyl]pyrrolidin-1-yl]-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 136072097

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one (CID 137018587) is 3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one is COc1c(F)cc(Cc2nnc(-c3cnn4c(C5CCNCC5)cc(=O)[nH]c34)o2)cc1F.
What is the InChIKey of 3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is FTZCLWYYHMQNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O3/c1-31-19-14(22)6-11(7-15(19)23)8-18-27-28-21(32-18)13-10-25-29-16(9-17(30)26-20(13)29)12-2-4-24-5-3-12/h6-7,9-10,12,24H,2-5,8H2,1H3,(H,26,30).
What are the key properties of 3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 442.43 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137018587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).