ethyl 5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate

C8H8F3N3O3 — CID 110470965

IUPACethyl 5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1NC(=O)C(F)(F)F
InChIInChI=1S/C8H8F3N3O3/c1-2-17-6(15)4-3-12-14-5(4)13-7(16)8(9,10)11/h3H,2H2,1H3,(H2,12,13,14,16)
InChIKeyHVTOLYXGKQSZDV-UHFFFAOYSA-N
MW251.16 g/mol
LogP1.09
Rot. Bonds3

About ethyl 5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate

ethyl 5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate (PubChem CID 110470965) has the molecular formula C8H8F3N3O3 and a molecular weight of 251.16 g/mol. Its IUPAC name is ethyl 5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate
PubChem CID110470965
Molecular FormulaC8H8F3N3O3
Molecular Weight251.16 g/mol
Exact Mass251.05
IUPAC Nameethyl 5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1NC(=O)C(F)(F)F
InChIInChI=1S/C8H8F3N3O3/c1-2-17-6(15)4-3-12-14-5(4)13-7(16)8(9,10)11/h3H,2H2,1H3,(H2,12,13,14,16)
InChIKeyHVTOLYXGKQSZDV-UHFFFAOYSA-N
XLogP1.09
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate (CID 110470965) is ethyl 5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1NC(=O)C(F)(F)F.
What is the InChIKey of ethyl 5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate?
The InChIKey is HVTOLYXGKQSZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O3/c1-2-17-6(15)4-3-12-14-5(4)13-7(16)8(9,10)11/h3H,2H2,1H3,(H2,12,13,14,16).
What are the key properties of ethyl 5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate?
ethyl 5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate has a molecular weight of 251.16 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 110470965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).