6-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C14H16F3N5O4 — CID 67695686

IUPAC6-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
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)
InChIKeyRYRQOBVQYDKUBK-UHFFFAOYSA-N
MW375.31 g/mol
LogP1.04
Rot. Bonds2

About 6-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

6-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67695686) has the molecular formula C14H16F3N5O4 and a molecular weight of 375.31 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID67695686
Molecular FormulaC14H16F3N5O4
Molecular Weight375.31 g/mol
Exact Mass375.12
IUPAC Name6-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
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)
InChIKeyRYRQOBVQYDKUBK-UHFFFAOYSA-N
XLogP1.04
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

5-Phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 655493
tert-butyl 6-fluoro-1H-pyrazolo[3,4-b]pyridine-3-carboxylate
CID 7127829
1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
CID 14140174
1-Methyl-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
CID 14140175
3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 47002876
5-methyl-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
CID 84070246
5-Phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 25247839
6-(difluoromethyl)-1-methyl-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
CID 119056316
6-methyl-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
CID 177800121
4-(Trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine-6-carboxylic acid
CID 178343928
2-Cyclopropyl-10-methyl-8-(trifluoromethyl)pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine-4-carboxylic acid
CID 19916261
10-Methyl-2-phenyl-8-(trifluoromethyl)pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine-4-carboxylic acid
CID 19916306

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67695686) is 6-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid 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-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RYRQOBVQYDKUBK-UHFFFAOYSA-N. 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).
What are the key properties of 6-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
6-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 375.31 g/mol, XLogP of 1.04, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67695686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).