methyl 5-oxo-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate

C9H6F3N3O3 — CID 135723532

IUPACmethyl 5-oxo-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1cc2[nH]c(=O)cc(C(F)(F)F)n2n1
InChIInChI=1S/C9H6F3N3O3/c1-18-8(17)4-2-6-13-7(16)3-5(9(10,11)12)15(6)14-4/h2-3H,1H3,(H,13,16)
InChIKeyJRYZNLBWXZPALE-UHFFFAOYSA-N
MW261.16 g/mol
LogP0.83
Rot. Bonds1

About methyl 5-oxo-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate

methyl 5-oxo-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 135723532) has the molecular formula C9H6F3N3O3 and a molecular weight of 261.16 g/mol. Its IUPAC name is methyl 5-oxo-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID135723532
Molecular FormulaC9H6F3N3O3
Molecular Weight261.16 g/mol
Exact Mass261.04
IUPAC Namemethyl 5-oxo-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1cc2[nH]c(=O)cc(C(F)(F)F)n2n1
InChIInChI=1S/C9H6F3N3O3/c1-18-8(17)4-2-6-13-7(16)3-5(9(10,11)12)15(6)14-4/h2-3H,1H3,(H,13,16)
InChIKeyJRYZNLBWXZPALE-UHFFFAOYSA-N
XLogP0.83
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 2964195
Ethyl 5-methyl-7-(pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 2981135
ethyl 4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 135741928
7-amino-5-oxo-4H,5H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 136257497
methyl 4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 137174733
3-O-ethyl 1-O-methyl 5-aminopyrazole-1,3-dicarboxylate
CID 11287330
ethyl 3-acetamido-1H-pyrazole-5-carboxylate
CID 58810185
7-methyl-5-oxo-4H,5H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 135455844
ethyl 3-(3,3,3-trifluoropropanoylamino)-1H-pyrazole-5-carboxylate
CID 75447944
rac-ethyl (5R,7R)-5-methyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 974428
Ethyl 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
CID 59001562
5-oxo-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 137308303

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl 5-oxo-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 135723532) is methyl 5-oxo-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 5-oxo-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 5-oxo-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate is COC(=O)c1cc2[nH]c(=O)cc(C(F)(F)F)n2n1.
What is the InChIKey of methyl 5-oxo-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is JRYZNLBWXZPALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O3/c1-18-8(17)4-2-6-13-7(16)3-5(9(10,11)12)15(6)14-4/h2-3H,1H3,(H,13,16).
What are the key properties of methyl 5-oxo-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate?
methyl 5-oxo-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 261.16 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 135723532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).