6-methyl-2-[3-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-5-yl]-5H-pyrazolo[1,5-a]pyrazin-4-one

C22H22N6O3 — CID 99751314

IUPAC6-methyl-2-[3-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-5-yl]-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCc1cccc(C(=O)N2CCC[C@H](c3noc(-c4cc5c(=O)[nH]c(C)cn5n4)n3)C2)c1
InChIInChI=1S/C22H22N6O3/c1-13-5-3-6-15(9-13)22(30)27-8-4-7-16(12-27)19-24-21(31-26-19)17-10-18-20(29)23-14(2)11-28(18)25-17/h3,5-6,9-11,16H,4,7-8,12H2,1-2H3,(H,23,29)/t16-/m0/s1
InChIKeyPNMMYZKTJQYANU-INIZCTEOSA-N
MW418.46 g/mol
LogP2.71
Rot. Bonds3

About 6-methyl-2-[3-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-5-yl]-5H-pyrazolo[1,5-a]pyrazin-4-one

6-methyl-2-[3-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-5-yl]-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 99751314) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 6-methyl-2-[3-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-5-yl]-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name6-methyl-2-[3-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-5-yl]-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID99751314
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name6-methyl-2-[3-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-5-yl]-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCc1cccc(C(=O)N2CCC[C@H](c3noc(-c4cc5c(=O)[nH]c(C)cn5n4)n3)C2)c1
InChIInChI=1S/C22H22N6O3/c1-13-5-3-6-15(9-13)22(30)27-8-4-7-16(12-27)19-24-21(31-26-19)17-10-18-20(29)23-14(2)11-28(18)25-17/h3,5-6,9-11,16H,4,7-8,12H2,1-2H3,(H,23,29)/t16-/m0/s1
InChIKeyPNMMYZKTJQYANU-INIZCTEOSA-N
XLogP2.71
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-methyl-2-[3-[(3R)-1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-1,2,4-oxadiazol-5-yl]-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 99752960
[3-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-(3-methylphenyl)methanone
CID 91918423
(3-methylphenyl)-[3-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
CID 91907894
[3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 110224452
[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-(3-methylphenyl)methanone
CID 91908519
[3-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-(3-methylphenyl)methanone
CID 91918540
(3-methyl-1,2-oxazol-5-yl)-[3-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 16672677
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 25352744
[(3R)-3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]-phenylmethanone
CID 95808945
(3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113385
(3-methylphenyl)-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 1457328
(3R)-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257324

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[3-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-5-yl]-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 6-methyl-2-[3-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-5-yl]-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 99751314) is 6-methyl-2-[3-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-5-yl]-5H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 6-methyl-2-[3-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-5-yl]-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 6-methyl-2-[3-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-5-yl]-5H-pyrazolo[1,5-a]pyrazin-4-one is Cc1cccc(C(=O)N2CCC[C@H](c3noc(-c4cc5c(=O)[nH]c(C)cn5n4)n3)C2)c1.
What is the InChIKey of 6-methyl-2-[3-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-5-yl]-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is PNMMYZKTJQYANU-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-13-5-3-6-15(9-13)22(30)27-8-4-7-16(12-27)19-24-21(31-26-19)17-10-18-20(29)23-14(2)11-28(18)25-17/h3,5-6,9-11,16H,4,7-8,12H2,1-2H3,(H,23,29)/t16-/m0/s1.
What are the key properties of 6-methyl-2-[3-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-5-yl]-5H-pyrazolo[1,5-a]pyrazin-4-one?
6-methyl-2-[3-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-5-yl]-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 418.46 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[3-[(3S)-1-(3-methylbenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-5-yl]-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 99751314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).