N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-carboxamide

C8H10F3N3O2 — CID 60981432

IUPACN-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-carboxamide
SMILESO=C(NCCOCC(F)(F)F)c1cn[nH]c1
InChIInChI=1S/C8H10F3N3O2/c9-8(10,11)5-16-2-1-12-7(15)6-3-13-14-4-6/h3-4H,1-2,5H2,(H,12,15)(H,13,14)
InChIKeyXCHLJSZDJJXSOH-UHFFFAOYSA-N
MW237.18 g/mol
LogP0.72
Rot. Bonds5

About N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-carboxamide

N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-carboxamide (PubChem CID 60981432) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-carboxamide
PubChem CID60981432
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC NameN-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-carboxamide
SMILESO=C(NCCOCC(F)(F)F)c1cn[nH]c1
InChIInChI=1S/C8H10F3N3O2/c9-8(10,11)5-16-2-1-12-7(15)6-3-13-14-4-6/h3-4H,1-2,5H2,(H,12,15)(H,13,14)
InChIKeyXCHLJSZDJJXSOH-UHFFFAOYSA-N
XLogP0.72
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1H-pyrazole-4-carboxamide
CID 43582334
N-methyl-N-(4-morpholin-4-ylbutyl)-1H-pyrazole-4-carboxamide
CID 77092439
N-{[1-(2-Methoxyethyl)pyrrolidin-3-YL]methyl}-1H-pyrazole-4-carboxamide
CID 91843924
N-(4,4-difluorocyclohexyl)-1H-pyrazole-4-carboxamide
CID 122160170
N-[[(2S)-4-methylmorpholin-2-yl]methyl]-1H-pyrazole-4-carboxamide
CID 124508547
N-(3,3-difluorocyclobutyl)-1H-pyrazole-4-carboxamide
CID 126776789
N-(2-cycloheptyloxyethyl)-1H-pyrazole-4-carboxamide
CID 132305527
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide
CID 132345142
N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
CID 43582804
N-(difluoromethyl)-1H-pyrazole-4-carboxamide
CID 66726653
N-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 66901756
N-(2,2-difluoroethyl)-1H-pyrazole-4-carboxamide
CID 79078834

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-carboxamide (CID 60981432) is N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-carboxamide is O=C(NCCOCC(F)(F)F)c1cn[nH]c1.
What is the InChIKey of N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-carboxamide?
The InChIKey is XCHLJSZDJJXSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c9-8(10,11)5-16-2-1-12-7(15)6-3-13-14-4-6/h3-4H,1-2,5H2,(H,12,15)(H,13,14).
What are the key properties of N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-carboxamide?
N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-carboxamide has a molecular weight of 237.18 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 60981432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).