1,3,5-trimethyl-N-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide

C9H12F3N3O2 — CID 81339753

IUPAC1,3,5-trimethyl-N-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)NOCC(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-5-7(6(2)15(3)13-5)8(16)14-17-4-9(10,11)12/h4H2,1-3H3,(H,14,16)
InChIKeyLZBKKHYQJFFRPR-UHFFFAOYSA-N
MW251.21 g/mol
LogP1.26
Rot. Bonds3

About 1,3,5-trimethyl-N-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide

1,3,5-trimethyl-N-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide (PubChem CID 81339753) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 1,3,5-trimethyl-N-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1,3,5-trimethyl-N-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide
PubChem CID81339753
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name1,3,5-trimethyl-N-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)NOCC(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-5-7(6(2)15(3)13-5)8(16)14-17-4-9(10,11)12/h4H2,1-3H3,(H,14,16)
InChIKeyLZBKKHYQJFFRPR-UHFFFAOYSA-N
XLogP1.26
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,2,2-trifluoroethoxy)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 81340103
N-hydroxy-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742914
N-(2-amino-2-methylpropyl)-1,3,5-trimethylpyrazole-4-carboxamide;hydrochloride
CID 119629510
methyl 2-hydroxy-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoate
CID 103879555
N-(4-amino-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 114148855
4-methyl-N-(2,2,2-trifluoroethoxy)thiadiazole-5-carboxamide
CID 82722584
N-(2,2,2-trifluoroethoxy)-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 82710918
N-(1-amino-4,4-dimethylpentan-3-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 106357153
1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbothioamide
CID 63758793
N-(1-aminobutan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 63754459
N-(4-chloro-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 106142846
N-(2-amino-3-hydroxybutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 64541906

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-N-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide?
The IUPAC name of 1,3,5-trimethyl-N-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide (CID 81339753) is 1,3,5-trimethyl-N-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide.
What is the SMILES notation for 1,3,5-trimethyl-N-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide?
The canonical SMILES for 1,3,5-trimethyl-N-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide is Cc1nn(C)c(C)c1C(=O)NOCC(F)(F)F.
What is the InChIKey of 1,3,5-trimethyl-N-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide?
The InChIKey is LZBKKHYQJFFRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-5-7(6(2)15(3)13-5)8(16)14-17-4-9(10,11)12/h4H2,1-3H3,(H,14,16).
What are the key properties of 1,3,5-trimethyl-N-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide?
1,3,5-trimethyl-N-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide has a molecular weight of 251.21 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-N-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide is sourced from PubChem (CID 81339753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).