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

C20H16FN5O2 — CID 20931786

IUPACN-benzyl-3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)cc1-c1noc(C(=O)NCc2ccccc2)n1
InChIInChI=1S/C20H16FN5O2/c1-13-17(12-26(24-13)16-9-7-15(21)8-10-16)18-23-20(28-25-18)19(27)22-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,22,27)
InChIKeyCTFSVUILKZULLQ-UHFFFAOYSA-N
MW377.38 g/mol
LogP3.30
Rot. Bonds5

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

N-benzyl-3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 20931786) has the molecular formula C20H16FN5O2 and a molecular weight of 377.38 g/mol. Its IUPAC name is N-benzyl-3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID20931786
Molecular FormulaC20H16FN5O2
Molecular Weight377.38 g/mol
Exact Mass377.13
IUPAC NameN-benzyl-3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)cc1-c1noc(C(=O)NCc2ccccc2)n1
InChIInChI=1S/C20H16FN5O2/c1-13-17(12-26(24-13)16-9-7-15(21)8-10-16)18-23-20(28-25-18)19(27)22-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,22,27)
InChIKeyCTFSVUILKZULLQ-UHFFFAOYSA-N
XLogP3.30
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
1-methyl-N-[(1S)-1-[3-(2-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 162668113
US10899753, Example 74
CID 150825510
US10899753, Example 14
CID 151907719
US10899753, Example 57
CID 152406340
N-methyl-1-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-N-[4-(1H-pyrazol-1-yl)benzyl]methanamine
CID 16188694
3-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(pyridin-2-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 5299452
3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 5299487

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-benzyl-3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide (CID 20931786) is N-benzyl-3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-benzyl-3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-benzyl-3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide is Cc1nn(-c2ccc(F)cc2)cc1-c1noc(C(=O)NCc2ccccc2)n1.
What is the InChIKey of N-benzyl-3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is CTFSVUILKZULLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2/c1-13-17(12-26(24-13)16-9-7-15(21)8-10-16)18-23-20(28-25-18)19(27)22-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,22,27).
What are the key properties of N-benzyl-3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide?
N-benzyl-3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 377.38 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 20931786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).