(7S)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate

C8H7F3N3O2- — CID 135817061

IUPAC(7S)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESO=C([O-])c1cc2n(n1)[C@H](C(F)(F)F)CCN2
InChIInChI=1S/C8H8F3N3O2/c9-8(10,11)5-1-2-12-6-3-4(7(15)16)13-14(5)6/h3,5,12H,1-2H2,(H,15,16)/p-1/t5-/m0/s1
InChIKeyYLBIZNHNPLOPDX-YFKPBYRVSA-M
MW234.16 g/mol
LogP0.17
Rot. Bonds1

About (7S)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate

(7S)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 135817061) has the molecular formula C8H7F3N3O2- and a molecular weight of 234.16 g/mol. Its IUPAC name is (7S)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name(7S)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID135817061
Molecular FormulaC8H7F3N3O2-
Molecular Weight234.16 g/mol
Exact Mass234.05
IUPAC Name(7S)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESO=C([O-])c1cc2n(n1)[C@H](C(F)(F)F)CCN2
InChIInChI=1S/C8H8F3N3O2/c9-8(10,11)5-1-2-12-6-3-4(7(15)16)13-14(5)6/h3,5,12H,1-2H2,(H,15,16)/p-1/t5-/m0/s1
InChIKeyYLBIZNHNPLOPDX-YFKPBYRVSA-M
XLogP0.17
TPSA69.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.16
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of (7S)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 135817061) is (7S)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for (7S)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for (7S)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate is O=C([O-])c1cc2n(n1)[C@H](C(F)(F)F)CCN2.
What is the InChIKey of (7S)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is YLBIZNHNPLOPDX-YFKPBYRVSA-M. The full InChI is InChI=1S/C8H8F3N3O2/c9-8(10,11)5-1-2-12-6-3-4(7(15)16)13-14(5)6/h3,5,12H,1-2H2,(H,15,16)/p-1/t5-/m0/s1.
What are the key properties of (7S)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
(7S)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 234.16 g/mol, XLogP of 0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 135817061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).