1-tert-butyl-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C18H26F3N5O2 — CID 47080371

IUPAC1-tert-butyl-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)Cc1noc(CCCNC(=O)c2cnn(C(C)(C)C)c2C(F)(F)F)n1
InChIInChI=1S/C18H26F3N5O2/c1-11(2)9-13-24-14(28-25-13)7-6-8-22-16(27)12-10-23-26(17(3,4)5)15(12)18(19,20)21/h10-11H,6-9H2,1-5H3,(H,22,27)
InChIKeyALEQQQIBVMEUSS-UHFFFAOYSA-N
MW401.43 g/mol
LogP3.60
Rot. Bonds7

About 1-tert-butyl-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-tert-butyl-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 47080371) has the molecular formula C18H26F3N5O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is 1-tert-butyl-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID47080371
Molecular FormulaC18H26F3N5O2
Molecular Weight401.43 g/mol
Exact Mass401.20
IUPAC Name1-tert-butyl-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)Cc1noc(CCCNC(=O)c2cnn(C(C)(C)C)c2C(F)(F)F)n1
InChIInChI=1S/C18H26F3N5O2/c1-11(2)9-13-24-14(28-25-13)7-6-8-22-16(27)12-10-23-26(17(3,4)5)15(12)18(19,20)21/h10-11H,6-9H2,1-5H3,(H,22,27)
InChIKeyALEQQQIBVMEUSS-UHFFFAOYSA-N
XLogP3.60
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.60
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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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 47080371) is 1-tert-butyl-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is CC(C)Cc1noc(CCCNC(=O)c2cnn(C(C)(C)C)c2C(F)(F)F)n1.
What is the InChIKey of 1-tert-butyl-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is ALEQQQIBVMEUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N5O2/c1-11(2)9-13-24-14(28-25-13)7-6-8-22-16(27)12-10-23-26(17(3,4)5)15(12)18(19,20)21/h10-11H,6-9H2,1-5H3,(H,22,27).
What are the key properties of 1-tert-butyl-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-tert-butyl-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 401.43 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 47080371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).