1-tert-butyl-N-(4-ethyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C13H17F3N6O — CID 154739666

IUPAC1-tert-butyl-N-(4-ethyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCn1cnnc1NC(=O)c1cnn(C(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C13H17F3N6O/c1-5-21-7-17-20-11(21)19-10(23)8-6-18-22(12(2,3)4)9(8)13(14,15)16/h6-7H,5H2,1-4H3,(H,19,20,23)
InChIKeyOPESVROOYCRYFT-UHFFFAOYSA-N
MW330.31 g/mol
LogP2.52
Rot. Bonds3

About 1-tert-butyl-N-(4-ethyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

1-tert-butyl-N-(4-ethyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 154739666) has the molecular formula C13H17F3N6O and a molecular weight of 330.31 g/mol. Its IUPAC name is 1-tert-butyl-N-(4-ethyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-(4-ethyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID154739666
Molecular FormulaC13H17F3N6O
Molecular Weight330.31 g/mol
Exact Mass330.14
IUPAC Name1-tert-butyl-N-(4-ethyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCn1cnnc1NC(=O)c1cnn(C(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C13H17F3N6O/c1-5-21-7-17-20-11(21)19-10(23)8-6-18-22(12(2,3)4)9(8)13(14,15)16/h6-7H,5H2,1-4H3,(H,19,20,23)
InChIKeyOPESVROOYCRYFT-UHFFFAOYSA-N
XLogP2.52
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-(4-ethyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-(4-ethyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 154739666) is 1-tert-butyl-N-(4-ethyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-(4-ethyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-(4-ethyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is CCn1cnnc1NC(=O)c1cnn(C(C)(C)C)c1C(F)(F)F.
What is the InChIKey of 1-tert-butyl-N-(4-ethyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is OPESVROOYCRYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N6O/c1-5-21-7-17-20-11(21)19-10(23)8-6-18-22(12(2,3)4)9(8)13(14,15)16/h6-7H,5H2,1-4H3,(H,19,20,23).
What are the key properties of 1-tert-butyl-N-(4-ethyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-tert-butyl-N-(4-ethyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 330.31 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-(4-ethyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 154739666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).