4-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C9H10F6N4O2 — CID 87800601

IUPAC4-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNC(=O)c1c(N)c(C(F)(F)F)nn1CCOCC(F)(F)F
InChIInChI=1S/C9H10F6N4O2/c10-8(11,12)3-21-2-1-19-5(7(17)20)4(16)6(18-19)9(13,14)15/h1-3,16H2,(H2,17,20)
InChIKeyHJLRZHHJZROOKA-UHFFFAOYSA-N
MW320.19 g/mol
LogP1.16
Rot. Bonds5

About 4-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

4-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 87800601) has the molecular formula C9H10F6N4O2 and a molecular weight of 320.19 g/mol. Its IUPAC name is 4-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID87800601
Molecular FormulaC9H10F6N4O2
Molecular Weight320.19 g/mol
Exact Mass320.07
IUPAC Name4-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNC(=O)c1c(N)c(C(F)(F)F)nn1CCOCC(F)(F)F
InChIInChI=1S/C9H10F6N4O2/c10-8(11,12)3-21-2-1-19-5(7(17)20)4(16)6(18-19)9(13,14)15/h1-3,16H2,(H2,17,20)
InChIKeyHJLRZHHJZROOKA-UHFFFAOYSA-N
XLogP1.16
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 87800601) is 4-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NC(=O)c1c(N)c(C(F)(F)F)nn1CCOCC(F)(F)F.
What is the InChIKey of 4-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is HJLRZHHJZROOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F6N4O2/c10-8(11,12)3-21-2-1-19-5(7(17)20)4(16)6(18-19)9(13,14)15/h1-3,16H2,(H2,17,20).
What are the key properties of 4-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 320.19 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 87800601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).