ethyl 4-amino-3-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate

C16H13F3N6O3 — CID 1496729

IUPACethyl 4-amino-3-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate
SMILESCCOC(=O)c1cnn2c(N)c(C(=O)Nc3ccccc3C(F)(F)F)nnc12
InChIInChI=1S/C16H13F3N6O3/c1-2-28-15(27)8-7-21-25-12(20)11(23-24-13(8)25)14(26)22-10-6-4-3-5-9(10)16(17,18)19/h3-7H,2,20H2,1H3,(H,22,26)
InChIKeyMBCSIVYIKOUAGA-UHFFFAOYSA-N
MW394.31 g/mol
LogP2.15
Rot. Bonds4

About ethyl 4-amino-3-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate

ethyl 4-amino-3-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate (PubChem CID 1496729) has the molecular formula C16H13F3N6O3 and a molecular weight of 394.31 g/mol. Its IUPAC name is ethyl 4-amino-3-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-3-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate
PubChem CID1496729
Molecular FormulaC16H13F3N6O3
Molecular Weight394.31 g/mol
Exact Mass394.10
IUPAC Nameethyl 4-amino-3-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate
SMILESCCOC(=O)c1cnn2c(N)c(C(=O)Nc3ccccc3C(F)(F)F)nnc12
InChIInChI=1S/C16H13F3N6O3/c1-2-28-15(27)8-7-21-25-12(20)11(23-24-13(8)25)14(26)22-10-6-4-3-5-9(10)16(17,18)19/h3-7H,2,20H2,1H3,(H,22,26)
InChIKeyMBCSIVYIKOUAGA-UHFFFAOYSA-N
XLogP2.15
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-amino-3-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate with MolForge

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Related Compounds

5-amino-1-(3-methylphenyl)-N-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 17015713
ethyl 5-[[2-(trifluoromethyl)phenyl]carbamoylamino]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 90556717
4-amino-1-ethyl-N-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 65358840
ethyl 1-[4-[[2-(methoxymethyl)phenyl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55780175
7-(difluoromethyl)-5-methyl-N-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416192
ethyl 7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 4777079
1-ethyl-N-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 19579044
1-methyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylic acid
CID 19496083
7-(methoxymethyl)-8-(4-methoxyphenyl)-4-methyl-N-[2-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxamide
CID 43864223
ethyl 7-methyl-4-oxo-1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,8-naphthyridine-3-carboxylate
CID 16804712
7-ethyl-8-(4-fluorophenyl)-4-methyl-N-[2-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxamide
CID 16652890
5-amino-N-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155274104

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate?
The IUPAC name of ethyl 4-amino-3-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate (CID 1496729) is ethyl 4-amino-3-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate.
What is the SMILES notation for ethyl 4-amino-3-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate?
The canonical SMILES for ethyl 4-amino-3-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate is CCOC(=O)c1cnn2c(N)c(C(=O)Nc3ccccc3C(F)(F)F)nnc12.
What is the InChIKey of ethyl 4-amino-3-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate?
The InChIKey is MBCSIVYIKOUAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N6O3/c1-2-28-15(27)8-7-21-25-12(20)11(23-24-13(8)25)14(26)22-10-6-4-3-5-9(10)16(17,18)19/h3-7H,2,20H2,1H3,(H,22,26).
What are the key properties of ethyl 4-amino-3-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate?
ethyl 4-amino-3-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate has a molecular weight of 394.31 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate is sourced from PubChem (CID 1496729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).