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

C21H18FN5O3 — CID 20931781

IUPAC3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccccc1CNC(=O)c1nc(-c2cn(-c3ccc(F)cc3)nc2C)no1
InChIInChI=1S/C21H18FN5O3/c1-13-17(12-27(25-13)16-9-7-15(22)8-10-16)19-24-21(30-26-19)20(28)23-11-14-5-3-4-6-18(14)29-2/h3-10,12H,11H2,1-2H3,(H,23,28)
InChIKeyWYNGDHXJTNPRLX-UHFFFAOYSA-N
MW407.41 g/mol
LogP3.31
Rot. Bonds6

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

3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 20931781) has the molecular formula C21H18FN5O3 and a molecular weight of 407.41 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID20931781
Molecular FormulaC21H18FN5O3
Molecular Weight407.41 g/mol
Exact Mass407.14
IUPAC Name3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccccc1CNC(=O)c1nc(-c2cn(-c3ccc(F)cc3)nc2C)no1
InChIInChI=1S/C21H18FN5O3/c1-13-17(12-27(25-13)16-9-7-15(22)8-10-16)19-24-21(30-26-19)20(28)23-11-14-5-3-4-6-18(14)29-2/h3-10,12H,11H2,1-2H3,(H,23,28)
InChIKeyWYNGDHXJTNPRLX-UHFFFAOYSA-N
XLogP3.31
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 20931781) is 3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is COc1ccccc1CNC(=O)c1nc(-c2cn(-c3ccc(F)cc3)nc2C)no1.
What is the InChIKey of 3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is WYNGDHXJTNPRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3/c1-13-17(12-27(25-13)16-9-7-15(22)8-10-16)19-24-21(30-26-19)20(28)23-11-14-5-3-4-6-18(14)29-2/h3-10,12H,11H2,1-2H3,(H,23,28).
What are the key properties of 3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 407.41 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 20931781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).