3-tert-butyl-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide

C13H20F3N3O2 — CID 87012608

IUPAC3-tert-butyl-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C13H20F3N3O2/c1-12(2,3)10-7-9(19(4)18-10)11(20)17-5-6-21-8-13(14,15)16/h7H,5-6,8H2,1-4H3,(H,17,20)
InChIKeyWPEQNAIPZZVFII-UHFFFAOYSA-N
MW307.32 g/mol
LogP2.03
Rot. Bonds5

About 3-tert-butyl-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide

3-tert-butyl-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide (PubChem CID 87012608) has the molecular formula C13H20F3N3O2 and a molecular weight of 307.32 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide
PubChem CID87012608
Molecular FormulaC13H20F3N3O2
Molecular Weight307.32 g/mol
Exact Mass307.15
IUPAC Name3-tert-butyl-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C13H20F3N3O2/c1-12(2,3)10-7-9(19(4)18-10)11(20)17-5-6-21-8-13(14,15)16/h7H,5-6,8H2,1-4H3,(H,17,20)
InChIKeyWPEQNAIPZZVFII-UHFFFAOYSA-N
XLogP2.03
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide
CID 119384846
3-tert-butyl-N-(3-hydroxypropyl)-1-methylpyrazole-5-carboxamide
CID 78897064
3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 119249467
N-butyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480290
3-tert-butyl-N,1-dimethylpyrazole-5-carboxamide
CID 70247409
3-tert-butyl-N-(3-imidazol-1-ylpropyl)-1-methylpyrazole-5-carboxamide
CID 87023626
N-[2-(2-chloroethoxy)ethyl]-2,5-dimethylpyrazole-3-carboxamide
CID 114297735
3-tert-butyl-1-methyl-N-(3-piperazin-1-ylpropyl)pyrazole-5-carboxamide
CID 119393784
1-methyl-N-(3-methyl-2-methylidenebut-3-enyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 177051225
3-tert-butyl-N-(2,4-dimethylpentyl)-1-methylpyrazole-5-carboxamide
CID 166375628
5-(ethylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazine-2-carboxamide
CID 107375742
3-(3-tert-butyl-1-methylpyrazol-5-yl)-3-oxopropanoic acid
CID 170887044

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide (CID 87012608) is 3-tert-butyl-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide is Cn1nc(C(C)(C)C)cc1C(=O)NCCOCC(F)(F)F.
What is the InChIKey of 3-tert-butyl-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide?
The InChIKey is WPEQNAIPZZVFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O2/c1-12(2,3)10-7-9(19(4)18-10)11(20)17-5-6-21-8-13(14,15)16/h7H,5-6,8H2,1-4H3,(H,17,20).
What are the key properties of 3-tert-butyl-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide?
3-tert-butyl-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide has a molecular weight of 307.32 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide is sourced from PubChem (CID 87012608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).