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

C21H18FN5O3 — CID 20931775

IUPAC3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc(-c3cn(-c4ccc(F)cc4)nc3C)no2)cc1
InChIInChI=1S/C21H18FN5O3/c1-13-18(12-27(25-13)16-7-5-15(22)6-8-16)19-24-21(30-26-19)20(28)23-11-14-3-9-17(29-2)10-4-14/h3-10,12H,11H2,1-2H3,(H,23,28)
InChIKeyFJVYSNKHGOUDRC-UHFFFAOYSA-N
MW407.41 g/mol
LogP3.31
Rot. Bonds6

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

3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 20931775) 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-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID20931775
Molecular FormulaC21H18FN5O3
Molecular Weight407.41 g/mol
Exact Mass407.14
IUPAC Name3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc(-c3cn(-c4ccc(F)cc4)nc3C)no2)cc1
InChIInChI=1S/C21H18FN5O3/c1-13-18(12-27(25-13)16-7-5-15(22)6-8-16)19-24-21(30-26-19)20(28)23-11-14-3-9-17(29-2)10-4-14/h3-10,12H,11H2,1-2H3,(H,23,28)
InChIKeyFJVYSNKHGOUDRC-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-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 20931775) is 3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is COc1ccc(CNC(=O)c2nc(-c3cn(-c4ccc(F)cc4)nc3C)no2)cc1.
What is the InChIKey of 3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is FJVYSNKHGOUDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3/c1-13-18(12-27(25-13)16-7-5-15(22)6-8-16)19-24-21(30-26-19)20(28)23-11-14-3-9-17(29-2)10-4-14/h3-10,12H,11H2,1-2H3,(H,23,28).
What are the key properties of 3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(4-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-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 20931775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).