ethyl 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate

C13H11F3N6O2 — CID 2809025

IUPACethyl 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ncnc3c2cnn3C)c1C(F)(F)F
InChIInChI=1S/C13H11F3N6O2/c1-3-24-12(23)7-4-20-22(9(7)13(14,15)16)11-8-5-19-21(2)10(8)17-6-18-11/h4-6H,3H2,1-2H3
InChIKeyDQXFWYLHWSOKFH-UHFFFAOYSA-N
MW340.27 g/mol
LogP1.74
Rot. Bonds3

About ethyl 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 2809025) has the molecular formula C13H11F3N6O2 and a molecular weight of 340.27 g/mol. Its IUPAC name is ethyl 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID2809025
Molecular FormulaC13H11F3N6O2
Molecular Weight340.27 g/mol
Exact Mass340.09
IUPAC Nameethyl 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ncnc3c2cnn3C)c1C(F)(F)F
InChIInChI=1S/C13H11F3N6O2/c1-3-24-12(23)7-4-20-22(9(7)13(14,15)16)11-8-5-19-21(2)10(8)17-6-18-11/h4-6H,3H2,1-2H3
InChIKeyDQXFWYLHWSOKFH-UHFFFAOYSA-N
XLogP1.74
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 3-cyano-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 698967
Ethyl 2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2736420
Ethyl 3-cyano-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 699040
Ethyl 6-bromo-2-methylpyrazolo(1,5-a)pyrimidine-3-carboxylate
CID 13425204
Methyl 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2809127
Methyl 2-(5-amino-4-cyanopyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2809135
Ethyl 7-methyl[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 12173864
ethyl 5-amino-1-(5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1H-pyrazole-4-carboxylate
CID 24219691
ethyl 7-[(E)-2-(dimethylamino)vinyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 11777381
Methyl 3-formyl-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 131292946
Ethyl 7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 15187836
Ethyl 6-acetyl-2,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 2982698

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 2809025) is ethyl 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ncnc3c2cnn3C)c1C(F)(F)F.
What is the InChIKey of ethyl 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is DQXFWYLHWSOKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N6O2/c1-3-24-12(23)7-4-20-22(9(7)13(14,15)16)11-8-5-19-21(2)10(8)17-6-18-11/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 340.27 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 2809025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).