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

C21H21FN6O3 — CID 137018481

IUPAC3-[5-[(3-fluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESCOc1ccc(Cc2nnc(-c3cnn4c(C5CCNCC5)cc(=O)[nH]c34)o2)cc1F
InChIInChI=1S/C21H21FN6O3/c1-30-17-3-2-12(8-15(17)22)9-19-26-27-21(31-19)14-11-24-28-16(10-18(29)25-20(14)28)13-4-6-23-7-5-13/h2-3,8,10-11,13,23H,4-7,9H2,1H3,(H,25,29)
InChIKeyFCORDQOPJFOUQN-UHFFFAOYSA-N
MW424.44 g/mol
LogP2.28
Rot. Bonds5

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

3-[5-[(3-fluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 137018481) has the molecular formula C21H21FN6O3 and a molecular weight of 424.44 g/mol. Its IUPAC name is 3-[5-[(3-fluoro-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-fluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
PubChem CID137018481
Molecular FormulaC21H21FN6O3
Molecular Weight424.44 g/mol
Exact Mass424.17
IUPAC Name3-[5-[(3-fluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESCOc1ccc(Cc2nnc(-c3cnn4c(C5CCNCC5)cc(=O)[nH]c34)o2)cc1F
InChIInChI=1S/C21H21FN6O3/c1-30-17-3-2-12(8-15(17)22)9-19-26-27-21(31-19)14-11-24-28-16(10-18(29)25-20(14)28)13-4-6-23-7-5-13/h2-3,8,10-11,13,23H,4-7,9H2,1H3,(H,25,29)
InChIKeyFCORDQOPJFOUQN-UHFFFAOYSA-N
XLogP2.28
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-[(3S,4S)-1-(4-methoxybenzyl)-4-methylpyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135886496
N-(1-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-methoxybenzamide
CID 24793126
6-[[2-(5-methylfuran-2-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135912135
2-methoxy-N-(1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide
CID 24793895
N-(1-{1-[3-(5-methyl-2-furyl)butyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide
CID 24790325
N-(1-{1-[2-(difluoromethoxy)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-fluorobenzamide
CID 24791692
N-(1-{1-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-methoxybenzamide
CID 24793148
N-[2-[1-(1-cyclohex-3-enylmethyl)-4-piperidinyl]-3-pyrazolyl]-4-methoxybenzamide
CID 24793795
N-(1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-4-methoxybenzamide
CID 24793885
N-(1-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-4-methoxybenzamide
CID 24816737
4-methoxy-N-(1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide
CID 24817124
[4-(4-Fluorophenyl)piperazin-1-yl]-[7-(4-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
CID 135960843

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-fluoro-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-fluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one (CID 137018481) is 3-[5-[(3-fluoro-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-fluoro-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-fluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one is COc1ccc(Cc2nnc(-c3cnn4c(C5CCNCC5)cc(=O)[nH]c34)o2)cc1F.
What is the InChIKey of 3-[5-[(3-fluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is FCORDQOPJFOUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3/c1-30-17-3-2-12(8-15(17)22)9-19-26-27-21(31-19)14-11-24-28-16(10-18(29)25-20(14)28)13-4-6-23-7-5-13/h2-3,8,10-11,13,23H,4-7,9H2,1H3,(H,25,29).
What are the key properties of 3-[5-[(3-fluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
3-[5-[(3-fluoro-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 424.44 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-fluoro-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 137018481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).