ethyl (5S,7R)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate

C13H16F3N3O2 — CID 135827669

IUPACethyl (5S,7R)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c1N[C@H](C1CC1)C[C@@H]2C(F)(F)F
InChIInChI=1S/C13H16F3N3O2/c1-2-21-12(20)8-6-17-19-10(13(14,15)16)5-9(7-3-4-7)18-11(8)19/h6-7,9-10,18H,2-5H2,1H3/t9-,10+/m0/s1
InChIKeyYMQLVZHHLOBRQO-VHSXEESVSA-N
MW303.28 g/mol
LogP2.76
Rot. Bonds3

About ethyl (5S,7R)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl (5S,7R)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 135827669) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is ethyl (5S,7R)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (5S,7R)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID135827669
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Nameethyl (5S,7R)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c1N[C@H](C1CC1)C[C@@H]2C(F)(F)F
InChIInChI=1S/C13H16F3N3O2/c1-2-21-12(20)8-6-17-19-10(13(14,15)16)5-9(7-3-4-7)18-11(8)19/h6-7,9-10,18H,2-5H2,1H3/t9-,10+/m0/s1
InChIKeyYMQLVZHHLOBRQO-VHSXEESVSA-N
XLogP2.76
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (5S,7R)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,7R)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl (5S,7R)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 135827669) is ethyl (5S,7R)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl (5S,7R)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl (5S,7R)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c1N[C@H](C1CC1)C[C@@H]2C(F)(F)F.
What is the InChIKey of ethyl (5S,7R)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is YMQLVZHHLOBRQO-VHSXEESVSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-2-21-12(20)8-6-17-19-10(13(14,15)16)5-9(7-3-4-7)18-11(8)19/h6-7,9-10,18H,2-5H2,1H3/t9-,10+/m0/s1.
What are the key properties of ethyl (5S,7R)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl (5S,7R)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 303.28 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,7R)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 135827669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).