ethyl 1-[5-amino-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylate

C12H11F3N4O2 — CID 106748223

IUPACethyl 1-[5-amino-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C(F)(F)F)ncc2N)c1
InChIInChI=1S/C12H11F3N4O2/c1-2-21-11(20)7-4-18-19(6-7)9-3-10(12(13,14)15)17-5-8(9)16/h3-6H,2,16H2,1H3
InChIKeyMJOGUWDDVNYERL-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.05
Rot. Bonds3

About ethyl 1-[5-amino-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylate

ethyl 1-[5-amino-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylate (PubChem CID 106748223) has the molecular formula C12H11F3N4O2 and a molecular weight of 300.24 g/mol. Its IUPAC name is ethyl 1-[5-amino-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-amino-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylate
PubChem CID106748223
Molecular FormulaC12H11F3N4O2
Molecular Weight300.24 g/mol
Exact Mass300.08
IUPAC Nameethyl 1-[5-amino-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C(F)(F)F)ncc2N)c1
InChIInChI=1S/C12H11F3N4O2/c1-2-21-11(20)7-4-18-19(6-7)9-3-10(12(13,14)15)17-5-8(9)16/h3-6H,2,16H2,1H3
InChIKeyMJOGUWDDVNYERL-UHFFFAOYSA-N
XLogP2.05
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-amino-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[5-amino-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylate (CID 106748223) is ethyl 1-[5-amino-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-amino-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[5-amino-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(C(F)(F)F)ncc2N)c1.
What is the InChIKey of ethyl 1-[5-amino-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylate?
The InChIKey is MJOGUWDDVNYERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2/c1-2-21-11(20)7-4-18-19(6-7)9-3-10(12(13,14)15)17-5-8(9)16/h3-6H,2,16H2,1H3.
What are the key properties of ethyl 1-[5-amino-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylate?
ethyl 1-[5-amino-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylate has a molecular weight of 300.24 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-amino-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylate is sourced from PubChem (CID 106748223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).