3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-phenylpropyl)-1,2,4-oxadiazole-5-carboxamide

C22H20FN5O2 — CID 20931777

IUPAC3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-phenylpropyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)cc1-c1noc(C(=O)NCCCc2ccccc2)n1
InChIInChI=1S/C22H20FN5O2/c1-15-19(14-28(26-15)18-11-9-17(23)10-12-18)20-25-22(30-27-20)21(29)24-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,14H,5,8,13H2,1H3,(H,24,29)
InChIKeyPLKQPGPYYPRYAE-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.73
Rot. Bonds7

About 3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-phenylpropyl)-1,2,4-oxadiazole-5-carboxamide

3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-phenylpropyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 20931777) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-phenylpropyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-phenylpropyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID20931777
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-phenylpropyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)cc1-c1noc(C(=O)NCCCc2ccccc2)n1
InChIInChI=1S/C22H20FN5O2/c1-15-19(14-28(26-15)18-11-9-17(23)10-12-18)20-25-22(30-27-20)21(29)24-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,14H,5,8,13H2,1H3,(H,24,29)
InChIKeyPLKQPGPYYPRYAE-UHFFFAOYSA-N
XLogP3.73
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-tert-butyl-N-({2-fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl}methyl)-1,2,4-oxadiazole-5-carboxamide
CID 121249896
1-methyl-3-(trifluoromethyl)-N-[(1S)-1-{3-[2-(trifluoromethyl)pyridin-4-yl]-1,2,4-oxadiazol-5-yl}ethyl]-1H-pyrazole-5-carboxamide
CID 155272065
3-tert-butyl-N-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide
CID 135356003
3-(tert-butyl)-N-(2-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,2,4-oxadiazole-5-carboxamide
CID 135356007
N-[(1S)-1-[3-[2-(difluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155271993
N-[(1S)-1-[3-(2-cyclopropyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155272188
1-methyl-N-[(1S)-1-[3-(2-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 162668113
(R)-5-(tert-butyl)-N-(2-(2-((1-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,2,4-oxadiazole-3-carboxamide
CID 135355857
US10899753, Example 18
CID 148610946
US10899753, Example 47
CID 150066188
US10899753, Example 74
CID 150825510
US10899753, Example 48
CID 150874211

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-phenylpropyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-phenylpropyl)-1,2,4-oxadiazole-5-carboxamide (CID 20931777) is 3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-phenylpropyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-phenylpropyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-phenylpropyl)-1,2,4-oxadiazole-5-carboxamide is Cc1nn(-c2ccc(F)cc2)cc1-c1noc(C(=O)NCCCc2ccccc2)n1.
What is the InChIKey of 3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-phenylpropyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is PLKQPGPYYPRYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-15-19(14-28(26-15)18-11-9-17(23)10-12-18)20-25-22(30-27-20)21(29)24-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,14H,5,8,13H2,1H3,(H,24,29).
What are the key properties of 3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-phenylpropyl)-1,2,4-oxadiazole-5-carboxamide?
3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-phenylpropyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 405.43 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3-phenylpropyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 20931777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).