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

C8H11F3N4O2 — CID 63834254

IUPAC5-amino-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-carboxamide
SMILESNc1[nH]ncc1C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C8H11F3N4O2/c9-8(10,11)4-17-2-1-13-7(16)5-3-14-15-6(5)12/h3H,1-2,4H2,(H,13,16)(H3,12,14,15)
InChIKeyPJCOROJJKTVDNL-UHFFFAOYSA-N
MW252.20 g/mol
LogP0.30
Rot. Bonds5

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

5-amino-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-carboxamide (PubChem CID 63834254) has the molecular formula C8H11F3N4O2 and a molecular weight of 252.20 g/mol. Its IUPAC name is 5-amino-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-carboxamide
PubChem CID63834254
Molecular FormulaC8H11F3N4O2
Molecular Weight252.20 g/mol
Exact Mass252.08
IUPAC Name5-amino-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-carboxamide
SMILESNc1[nH]ncc1C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C8H11F3N4O2/c9-8(10,11)4-17-2-1-13-7(16)5-3-14-15-6(5)12/h3H,1-2,4H2,(H,13,16)(H3,12,14,15)
InChIKeyPJCOROJJKTVDNL-UHFFFAOYSA-N
XLogP0.30
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 50.30
H-Bond Donors ≤ 53
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 5-amino-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-carboxamide (CID 63834254) is 5-amino-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-carboxamide is Nc1[nH]ncc1C(=O)NCCOCC(F)(F)F.
What is the InChIKey of 5-amino-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-carboxamide?
The InChIKey is PJCOROJJKTVDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O2/c9-8(10,11)4-17-2-1-13-7(16)5-3-14-15-6(5)12/h3H,1-2,4H2,(H,13,16)(H3,12,14,15).
What are the key properties of 5-amino-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-carboxamide?
5-amino-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-carboxamide has a molecular weight of 252.20 g/mol, XLogP of 0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 63834254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).