methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid

C10H12F3N3O4 — CID 162335348

IUPACmethyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cnn2c1CNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C8H11N3O2.C2HF3O2/c1-13-8(12)6-4-10-11-3-2-9-5-7(6)11;3-2(4,5)1(6)7/h4,9H,2-3,5H2,1H3;(H,6,7)
InChIKeyZTQNFBRDZPQXFN-UHFFFAOYSA-N
MW295.22 g/mol
LogP0.41
Rot. Bonds1

About methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid

methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 162335348) has the molecular formula C10H12F3N3O4 and a molecular weight of 295.22 g/mol. Its IUPAC name is methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID162335348
Molecular FormulaC10H12F3N3O4
Molecular Weight295.22 g/mol
Exact Mass295.08
IUPAC Namemethyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cnn2c1CNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C8H11N3O2.C2HF3O2/c1-13-8(12)6-4-10-11-3-2-9-5-7(6)11;3-2(4,5)1(6)7/h4,9H,2-3,5H2,1H3;(H,6,7)
InChIKeyZTQNFBRDZPQXFN-UHFFFAOYSA-N
XLogP0.41
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid (CID 162335348) is methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)c1cnn2c1CNCC2.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is ZTQNFBRDZPQXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2.C2HF3O2/c1-13-8(12)6-4-10-11-3-2-9-5-7(6)11;3-2(4,5)1(6)7/h4,9H,2-3,5H2,1H3;(H,6,7).
What are the key properties of methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid?
methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 295.22 g/mol, XLogP of 0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162335348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).