[3-(trifluoromethyl)phenyl] 5-amino-1-ethylpyrazole-4-carboxylate

C13H12F3N3O2 — CID 117213829

IUPAC[3-(trifluoromethyl)phenyl] 5-amino-1-ethylpyrazole-4-carboxylate
SMILESCCn1ncc(C(=O)Oc2cccc(C(F)(F)F)c2)c1N
InChIInChI=1S/C13H12F3N3O2/c1-2-19-11(17)10(7-18-19)12(20)21-9-5-3-4-8(6-9)13(14,15)16/h3-7H,2,17H2,1H3
InChIKeyKYNFGOBNGAKFHM-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.72
Rot. Bonds3

About [3-(trifluoromethyl)phenyl] 5-amino-1-ethylpyrazole-4-carboxylate

[3-(trifluoromethyl)phenyl] 5-amino-1-ethylpyrazole-4-carboxylate (PubChem CID 117213829) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 5-amino-1-ethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 5-amino-1-ethylpyrazole-4-carboxylate
PubChem CID117213829
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name[3-(trifluoromethyl)phenyl] 5-amino-1-ethylpyrazole-4-carboxylate
SMILESCCn1ncc(C(=O)Oc2cccc(C(F)(F)F)c2)c1N
InChIInChI=1S/C13H12F3N3O2/c1-2-19-11(17)10(7-18-19)12(20)21-9-5-3-4-8(6-9)13(14,15)16/h3-7H,2,17H2,1H3
InChIKeyKYNFGOBNGAKFHM-UHFFFAOYSA-N
XLogP2.72
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-fluorophenyl) 5-amino-1-ethylpyrazole-4-carboxylate
CID 117213840
1-methyl-5-[3-(trifluoromethyl)phenoxy]carbonylpyrazole-4-carboxylic acid
CID 117218974
[3-(trifluoromethyl)phenyl] 3-amino-1-propan-2-ylpyrazole-5-carboxylate
CID 117218522
[3-(trifluoromethyl)phenyl] 3,5-diaminobenzoate
CID 178075073
2-[2-[3-(trifluoromethyl)phenoxy]carbonylphenyl]benzoate
CID 154390042
[3-(trifluoromethyl)phenyl] carbamate
CID 56614861
[3-(trifluoromethyl)phenyl] N,N-diethylcarbamate
CID 102099488
1-ethyl-3-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-5-amine
CID 117216049
[3-(trifluoromethyl)phenyl] quinoline-8-carboxylate
CID 174629555
1-(5-amino-1-ethylpyrazol-4-yl)ethanone
CID 119054334
ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54513433
[2-amino-5-(trifluoromethyl)phenyl]-(4-chloro-1-ethylpyrazol-5-yl)methanone
CID 114642238

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] 5-amino-1-ethylpyrazole-4-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 5-amino-1-ethylpyrazole-4-carboxylate (CID 117213829) is [3-(trifluoromethyl)phenyl] 5-amino-1-ethylpyrazole-4-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 5-amino-1-ethylpyrazole-4-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 5-amino-1-ethylpyrazole-4-carboxylate is CCn1ncc(C(=O)Oc2cccc(C(F)(F)F)c2)c1N.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 5-amino-1-ethylpyrazole-4-carboxylate?
The InChIKey is KYNFGOBNGAKFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-2-19-11(17)10(7-18-19)12(20)21-9-5-3-4-8(6-9)13(14,15)16/h3-7H,2,17H2,1H3.
What are the key properties of [3-(trifluoromethyl)phenyl] 5-amino-1-ethylpyrazole-4-carboxylate?
[3-(trifluoromethyl)phenyl] 5-amino-1-ethylpyrazole-4-carboxylate has a molecular weight of 299.25 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 5-amino-1-ethylpyrazole-4-carboxylate is sourced from PubChem (CID 117213829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).