1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one

C20H23N5O3 — CID 90648632

IUPAC1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
SMILESCc1ccccc1-c1noc(CCCC(=O)N2CCn3nc(CO)cc3C2)n1
InChIInChI=1S/C20H23N5O3/c1-14-5-2-3-6-17(14)20-21-18(28-23-20)7-4-8-19(27)24-9-10-25-16(12-24)11-15(13-26)22-25/h2-3,5-6,11,26H,4,7-10,12-13H2,1H3
InChIKeyRHAKHOAETXHPKR-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.10
Rot. Bonds6

About 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one

1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one (PubChem CID 90648632) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
PubChem CID90648632
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
SMILESCc1ccccc1-c1noc(CCCC(=O)N2CCn3nc(CO)cc3C2)n1
InChIInChI=1S/C20H23N5O3/c1-14-5-2-3-6-17(14)20-21-18(28-23-20)7-4-8-19(27)24-9-10-25-16(12-24)11-15(13-26)22-25/h2-3,5-6,11,26H,4,7-10,12-13H2,1H3
InChIKeyRHAKHOAETXHPKR-UHFFFAOYSA-N
XLogP2.10
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one with MolForge

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Related Compounds

1-{[5-(methoxyacetyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-N-(2-methylphenyl)piperidine-3-carboxamide
CID 53018597
1-{3-[3-(2-Fluorophenyl)-1,2,4-oxadiazol-5-YL]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-5-YL}-2-(2-methylphenyl)ethan-1-one
CID 53018636
[1-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 87050083
1-[1-Methyl-3-(3-methyl-1,2,4-oxadiazol-5-YL)-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-5-YL]-2-(2-methylphenyl)ethan-1-one
CID 53018516
[1-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl](2-methylphenyl)methanone
CID 53018523
1-[3-(3-Benzyl-1,2,4-oxadiazol-5-YL)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-5-YL]-2-ethylbutan-1-one
CID 53018655
1-[3-(3-Benzyl-1,2,4-oxadiazol-5-YL)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-5-YL]-2-(2-methylphenyl)ethan-1-one
CID 53018673
1-[1-Methyl-3-(3-methyl-1,2,4-oxadiazol-5-YL)-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-5-YL]-4-phenylbutan-1-one
CID 53018712
[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl](2-methylphenyl)methanone
CID 53018731
2,2-dimethyl-1-[1-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 53018763
3-Methoxy-1-[1-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-YL)-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-5-YL]propan-1-one
CID 53018767
1-[1-Methyl-3-(3-phenyl-1,2,4-oxadiazol-5-YL)-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-5-YL]-3-phenylpropan-1-one
CID 53018771

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one (CID 90648632) is 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one is Cc1ccccc1-c1noc(CCCC(=O)N2CCn3nc(CO)cc3C2)n1.
What is the InChIKey of 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one?
The InChIKey is RHAKHOAETXHPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-14-5-2-3-6-17(14)20-21-18(28-23-20)7-4-8-19(27)24-9-10-25-16(12-24)11-15(13-26)22-25/h2-3,5-6,11,26H,4,7-10,12-13H2,1H3.
What are the key properties of 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one?
1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one has a molecular weight of 381.44 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one is sourced from PubChem (CID 90648632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).