6-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;2,2,2-trifluoroacetate

C14H14F3N5O4-2 — CID 19089881

IUPAC6-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;2,2,2-trifluoroacetate
SMILESCN1CCN(c2ccc3c(C(=O)[O-])[nH]nc3n2)CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H15N5O2.C2HF3O2/c1-16-4-6-17(7-5-16)9-3-2-8-10(12(18)19)14-15-11(8)13-9;3-2(4,5)1(6)7/h2-3H,4-7H2,1H3,(H,18,19)(H,13,14,15);(H,6,7)/p-2
InChIKeyRYRQOBVQYDKUBK-UHFFFAOYSA-L
MW373.29 g/mol
LogP-1.63
Rot. Bonds2

About 6-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;2,2,2-trifluoroacetate

6-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;2,2,2-trifluoroacetate (PubChem CID 19089881) has the molecular formula C14H14F3N5O4-2 and a molecular weight of 373.29 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;2,2,2-trifluoroacetate
PubChem CID19089881
Molecular FormulaC14H14F3N5O4-2
Molecular Weight373.29 g/mol
Exact Mass373.10
IUPAC Name6-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;2,2,2-trifluoroacetate
SMILESCN1CCN(c2ccc3c(C(=O)[O-])[nH]nc3n2)CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H15N5O2.C2HF3O2/c1-16-4-6-17(7-5-16)9-3-2-8-10(12(18)19)14-15-11(8)13-9;3-2(4,5)1(6)7/h2-3H,4-7H2,1H3,(H,18,19)(H,13,14,15);(H,6,7)/p-2
InChIKeyRYRQOBVQYDKUBK-UHFFFAOYSA-L
XLogP-1.63
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 5-1.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;2,2,2-trifluoroacetate?
The IUPAC name of 6-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;2,2,2-trifluoroacetate (CID 19089881) is 6-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;2,2,2-trifluoroacetate.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;2,2,2-trifluoroacetate?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;2,2,2-trifluoroacetate is CN1CCN(c2ccc3c(C(=O)[O-])[nH]nc3n2)CC1.O=C([O-])C(F)(F)F.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;2,2,2-trifluoroacetate?
The InChIKey is RYRQOBVQYDKUBK-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H15N5O2.C2HF3O2/c1-16-4-6-17(7-5-16)9-3-2-8-10(12(18)19)14-15-11(8)13-9;3-2(4,5)1(6)7/h2-3H,4-7H2,1H3,(H,18,19)(H,13,14,15);(H,6,7)/p-2.
What are the key properties of 6-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;2,2,2-trifluoroacetate?
6-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;2,2,2-trifluoroacetate has a molecular weight of 373.29 g/mol, XLogP of -1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;2,2,2-trifluoroacetate is sourced from PubChem (CID 19089881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).