ethyl 5-amino-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate

C8H9F3N4O3 — CID 2315464

IUPACethyl 5-amino-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(F)(F)F)n[nH]c1N
InChIInChI=1S/C8H9F3N4O3/c1-2-18-6(16)3-4(12)14-15-5(3)13-7(17)8(9,10)11/h2H2,1H3,(H4,12,13,14,15,17)
InChIKeyKDIZEJSOCNGOOC-UHFFFAOYSA-N
MW266.18 g/mol
LogP0.67
Rot. Bonds3

About ethyl 5-amino-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate

ethyl 5-amino-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate (PubChem CID 2315464) has the molecular formula C8H9F3N4O3 and a molecular weight of 266.18 g/mol. Its IUPAC name is ethyl 5-amino-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate
PubChem CID2315464
Molecular FormulaC8H9F3N4O3
Molecular Weight266.18 g/mol
Exact Mass266.06
IUPAC Nameethyl 5-amino-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(F)(F)F)n[nH]c1N
InChIInChI=1S/C8H9F3N4O3/c1-2-18-6(16)3-4(12)14-15-5(3)13-7(17)8(9,10)11/h2H2,1H3,(H4,12,13,14,15,17)
InChIKeyKDIZEJSOCNGOOC-UHFFFAOYSA-N
XLogP0.67
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate (CID 2315464) is ethyl 5-amino-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(NC(=O)C(F)(F)F)n[nH]c1N.
What is the InChIKey of ethyl 5-amino-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate?
The InChIKey is KDIZEJSOCNGOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O3/c1-2-18-6(16)3-4(12)14-15-5(3)13-7(17)8(9,10)11/h2H2,1H3,(H4,12,13,14,15,17).
What are the key properties of ethyl 5-amino-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate?
ethyl 5-amino-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate has a molecular weight of 266.18 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 2315464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).