methyl 6-(2,2,2-trifluoroacetyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate

C10H10F3N3O3 — CID 84581490

IUPACmethyl 6-(2,2,2-trifluoroacetyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate
SMILESCOC(=O)c1n[nH]c2c1CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C10H10F3N3O3/c1-19-8(17)7-5-2-3-16(4-6(5)14-15-7)9(18)10(11,12)13/h2-4H2,1H3,(H,14,15)
InChIKeyCIINGTRFYCBTGL-UHFFFAOYSA-N
MW277.20 g/mol
LogP0.64
Rot. Bonds1

About methyl 6-(2,2,2-trifluoroacetyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate

methyl 6-(2,2,2-trifluoroacetyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate (PubChem CID 84581490) has the molecular formula C10H10F3N3O3 and a molecular weight of 277.20 g/mol. Its IUPAC name is methyl 6-(2,2,2-trifluoroacetyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,2,2-trifluoroacetyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate
PubChem CID84581490
Molecular FormulaC10H10F3N3O3
Molecular Weight277.20 g/mol
Exact Mass277.07
IUPAC Namemethyl 6-(2,2,2-trifluoroacetyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate
SMILESCOC(=O)c1n[nH]c2c1CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C10H10F3N3O3/c1-19-8(17)7-5-2-3-16(4-6(5)14-15-7)9(18)10(11,12)13/h2-4H2,1H3,(H,14,15)
InChIKeyCIINGTRFYCBTGL-UHFFFAOYSA-N
XLogP0.64
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 6-(2,2,2-trifluoroacetyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,2,2-trifluoroacetyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate?
The IUPAC name of methyl 6-(2,2,2-trifluoroacetyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate (CID 84581490) is methyl 6-(2,2,2-trifluoroacetyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(2,2,2-trifluoroacetyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(2,2,2-trifluoroacetyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate is COC(=O)c1n[nH]c2c1CCN(C(=O)C(F)(F)F)C2.
What is the InChIKey of methyl 6-(2,2,2-trifluoroacetyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate?
The InChIKey is CIINGTRFYCBTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O3/c1-19-8(17)7-5-2-3-16(4-6(5)14-15-7)9(18)10(11,12)13/h2-4H2,1H3,(H,14,15).
What are the key properties of methyl 6-(2,2,2-trifluoroacetyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate?
methyl 6-(2,2,2-trifluoroacetyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate has a molecular weight of 277.20 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,2,2-trifluoroacetyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate is sourced from PubChem (CID 84581490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).