ethyl 4-amino-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate

C8H10F3N3O2 — CID 125041878

IUPACethyl 4-amino-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(N)c(C(F)(F)F)nn1C
InChIInChI=1S/C8H10F3N3O2/c1-3-16-7(15)5-4(12)6(8(9,10)11)13-14(5)2/h3,12H2,1-2H3
InChIKeyJMKAVOPHEOTLNB-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.20
Rot. Bonds2

About ethyl 4-amino-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate

ethyl 4-amino-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate (PubChem CID 125041878) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is ethyl 4-amino-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
PubChem CID125041878
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Nameethyl 4-amino-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(N)c(C(F)(F)F)nn1C
InChIInChI=1S/C8H10F3N3O2/c1-3-16-7(15)5-4(12)6(8(9,10)11)13-14(5)2/h3,12H2,1-2H3
InChIKeyJMKAVOPHEOTLNB-UHFFFAOYSA-N
XLogP1.20
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-amino-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate (CID 125041878) is ethyl 4-amino-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-amino-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate is CCOC(=O)c1c(N)c(C(F)(F)F)nn1C.
What is the InChIKey of ethyl 4-amino-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate?
The InChIKey is JMKAVOPHEOTLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c1-3-16-7(15)5-4(12)6(8(9,10)11)13-14(5)2/h3,12H2,1-2H3.
What are the key properties of ethyl 4-amino-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate?
ethyl 4-amino-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate has a molecular weight of 237.18 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 125041878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).