N-[5-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-4-phenyloxane-4-carboxamide

C21H25N5O3 — CID 56723960

IUPACN-[5-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-4-phenyloxane-4-carboxamide
SMILESCc1cc(-c2nnc(NC(=O)C3(c4ccccc4)CCOCC3)o2)nn1C(C)C
InChIInChI=1S/C21H25N5O3/c1-14(2)26-15(3)13-17(25-26)18-23-24-20(29-18)22-19(27)21(9-11-28-12-10-21)16-7-5-4-6-8-16/h4-8,13-14H,9-12H2,1-3H3,(H,22,24,27)
InChIKeyKAOSARKXHXDKBD-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.51
Rot. Bonds5

About N-[5-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-4-phenyloxane-4-carboxamide

N-[5-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-4-phenyloxane-4-carboxamide (PubChem CID 56723960) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[5-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-4-phenyloxane-4-carboxamide.

Molecular Properties

Compound NameN-[5-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-4-phenyloxane-4-carboxamide
PubChem CID56723960
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC NameN-[5-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-4-phenyloxane-4-carboxamide
SMILESCc1cc(-c2nnc(NC(=O)C3(c4ccccc4)CCOCC3)o2)nn1C(C)C
InChIInChI=1S/C21H25N5O3/c1-14(2)26-15(3)13-17(25-26)18-23-24-20(29-18)22-19(27)21(9-11-28-12-10-21)16-7-5-4-6-8-16/h4-8,13-14H,9-12H2,1-3H3,(H,22,24,27)
InChIKeyKAOSARKXHXDKBD-UHFFFAOYSA-N
XLogP3.51
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-4-phenyloxane-4-carboxamide?
The IUPAC name of N-[5-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-4-phenyloxane-4-carboxamide (CID 56723960) is N-[5-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-4-phenyloxane-4-carboxamide.
What is the SMILES notation for N-[5-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-4-phenyloxane-4-carboxamide?
The canonical SMILES for N-[5-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-4-phenyloxane-4-carboxamide is Cc1cc(-c2nnc(NC(=O)C3(c4ccccc4)CCOCC3)o2)nn1C(C)C.
What is the InChIKey of N-[5-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-4-phenyloxane-4-carboxamide?
The InChIKey is KAOSARKXHXDKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-14(2)26-15(3)13-17(25-26)18-23-24-20(29-18)22-19(27)21(9-11-28-12-10-21)16-7-5-4-6-8-16/h4-8,13-14H,9-12H2,1-3H3,(H,22,24,27).
What are the key properties of N-[5-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-4-phenyloxane-4-carboxamide?
N-[5-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-4-phenyloxane-4-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-4-phenyloxane-4-carboxamide is sourced from PubChem (CID 56723960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).