N-(4-amino-4-oxobutyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C13H19F3N4O2 — CID 56818095

IUPACN-(4-amino-4-oxobutyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)(C)n1ncc(C(=O)NCCCC(N)=O)c1C(F)(F)F
InChIInChI=1S/C13H19F3N4O2/c1-12(2,3)20-10(13(14,15)16)8(7-19-20)11(22)18-6-4-5-9(17)21/h7H,4-6H2,1-3H3,(H2,17,21)(H,18,22)
InChIKeyMQOYIAZZHQLVHU-UHFFFAOYSA-N
MW320.32 g/mol
LogP1.65
Rot. Bonds5

About N-(4-amino-4-oxobutyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-(4-amino-4-oxobutyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 56818095) has the molecular formula C13H19F3N4O2 and a molecular weight of 320.32 g/mol. Its IUPAC name is N-(4-amino-4-oxobutyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-oxobutyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID56818095
Molecular FormulaC13H19F3N4O2
Molecular Weight320.32 g/mol
Exact Mass320.15
IUPAC NameN-(4-amino-4-oxobutyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)(C)n1ncc(C(=O)NCCCC(N)=O)c1C(F)(F)F
InChIInChI=1S/C13H19F3N4O2/c1-12(2,3)20-10(13(14,15)16)8(7-19-20)11(22)18-6-4-5-9(17)21/h7H,4-6H2,1-3H3,(H2,17,21)(H,18,22)
InChIKeyMQOYIAZZHQLVHU-UHFFFAOYSA-N
XLogP1.65
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-(4-amino-4-oxobutyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(4-amino-4-oxobutyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 56818095) is N-(4-amino-4-oxobutyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(4-amino-4-oxobutyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(4-amino-4-oxobutyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide is CC(C)(C)n1ncc(C(=O)NCCCC(N)=O)c1C(F)(F)F.
What is the InChIKey of N-(4-amino-4-oxobutyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is MQOYIAZZHQLVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O2/c1-12(2,3)20-10(13(14,15)16)8(7-19-20)11(22)18-6-4-5-9(17)21/h7H,4-6H2,1-3H3,(H2,17,21)(H,18,22).
What are the key properties of N-(4-amino-4-oxobutyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(4-amino-4-oxobutyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 320.32 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-oxobutyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 56818095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).